tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate

C31H37ClF3N5O3 — CID 130444826

IUPACtert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate
SMILESC[C@H](c1ccc(Cl)cc1C(F)(F)F)N1NNc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C31H37ClF3N5O3/c1-19(23-10-9-22(32)18-24(23)31(33,34)35)40-27-17-21(8-11-25(27)36-37-40)20-12-15-38(16-13-20)28(41)26-7-5-6-14-39(26)29(42)43-30(2,3)4/h8-12,17-19,26,36-37H,5-7,13-16H2,1-4H3/t19-,26-/m1/s1
InChIKeySCHOGHZCEDITIF-NIYFSFCBSA-N
MW620.12 g/mol
LogP7.18
Rot. Bonds4

About tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 130444826) has the molecular formula C31H37ClF3N5O3 and a molecular weight of 620.12 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate
PubChem CID130444826
Molecular FormulaC31H37ClF3N5O3
Molecular Weight620.12 g/mol
Exact Mass619.25
IUPAC Nametert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate
SMILESC[C@H](c1ccc(Cl)cc1C(F)(F)F)N1NNc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C31H37ClF3N5O3/c1-19(23-10-9-22(32)18-24(23)31(33,34)35)40-27-17-21(8-11-25(27)36-37-40)20-12-15-38(16-13-20)28(41)26-7-5-6-14-39(26)29(42)43-30(2,3)4/h8-12,17-19,26,36-37H,5-7,13-16H2,1-4H3/t19-,26-/m1/s1
InChIKeySCHOGHZCEDITIF-NIYFSFCBSA-N
XLogP7.18
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.12
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490866
(1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 130444799
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170758553
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018
tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170759021
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
azetidin-2-yl-[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 149056884
tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 169253434
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71581672
tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 86689056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate (CID 130444826) is tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate is C[C@H](c1ccc(Cl)cc1C(F)(F)F)N1NNc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is SCHOGHZCEDITIF-NIYFSFCBSA-N. The full InChI is InChI=1S/C31H37ClF3N5O3/c1-19(23-10-9-22(32)18-24(23)31(33,34)35)40-27-17-21(8-11-25(27)36-37-40)20-12-15-38(16-13-20)28(41)26-7-5-6-14-39(26)29(42)43-30(2,3)4/h8-12,17-19,26,36-37H,5-7,13-16H2,1-4H3/t19-,26-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 620.12 g/mol, XLogP of 7.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 130444826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).