[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone — IUPAC name, SMILES, InChIKey & properties

Name: [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone

[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (PubChem CID 161171988) has the molecular formula C74H81Cl4F6N17O3 and a molecular weight of 1512.38 g/mol. Its IUPAC name is [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name	[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
PubChem CID	161171988
Molecular Formula	C74H81Cl4F6N17O3
Molecular Weight	1512.38 g/mol
Exact Mass	1509.54
IUPAC Name	[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILES	CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[C@H](C)C3)cc21
InChI	InChI=1S/C25H30Cl2N6O.C25H25ClF3N5O.C24H26ClF3N6O/c1-16-15-31(11-12-32(16)25(34)23-5-3-4-10-28-23)19-7-9-22-24(14-19)33(30-29-22)17(2)20-8-6-18(26)13-21(20)27;1-15(19-6-5-18(26)14-20(19)25(27,28)29)34-23-13-17(4-7-21(23)31-32-34)16-8-11-33(12-9-16)24(35)22-3-2-10-30-22;1-15(18-6-4-16(25)13-19(18)24(26,27)28)34-22-14-17(5-7-20(22)30-31-34)32-9-11-33(12-10-32)23(35)21-3-2-8-29-21/h6-9,13-14,16-17,23,28H,3-5,10-12,15H2,1-2H3;4-8,13-15,22,30H,2-3,9-12H2,1H3;4-7,13-15,21,29H,2-3,8-12H2,1H3/t16-,17?,23-;15?,22-;15?,21-/m111/s1
InChIKey	URHOUHWDJCZXLV-JJYSZQGDSA-N
XLogP	13.72
TPSA	195.63 Å²
H-Bond Donors	3
H-Bond Acceptors	17
Rotatable Bonds	12
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.38
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Analyze [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?

The IUPAC name of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (CID 161171988) is [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.

What is the SMILES notation for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?

The canonical SMILES for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[C@H](C)C3)cc21.

What is the InChIKey of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?

The InChIKey is URHOUHWDJCZXLV-JJYSZQGDSA-N. The full InChI is InChI=1S/C25H30Cl2N6O.C25H25ClF3N5O.C24H26ClF3N6O/c1-16-15-31(11-12-32(16)25(34)23-5-3-4-10-28-23)19-7-9-22-24(14-19)33(30-29-22)17(2)20-8-6-18(26)13-21(20)27;1-15(19-6-5-18(26)14-20(19)25(27,28)29)34-23-13-17(4-7-21(23)31-32-34)16-8-11-33(12-9-16)24(35)22-3-2-10-30-22;1-15(18-6-4-16(25)13-19(18)24(26,27)28)34-22-14-17(5-7-20(22)30-31-34)32-9-11-33(12-10-32)23(35)21-3-2-8-29-21/h6-9,13-14,16-17,23,28H,3-5,10-12,15H2,1-2H3;4-8,13-15,22,30H,2-3,9-12H2,1H3;4-7,13-15,21,29H,2-3,8-12H2,1H3/t16-,17?,23-;15?,22-;15?,21-/m111/s1.

What are the key properties of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?

Where does this data come from?

All data for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 161171988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).