N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine

C30H26ClF5N4 — CID 90774642

IUPACN-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine
SMILESFc1ccc(-c2ccc(CN3CCC(c4nc(C(F)(F)F)cc(F)c4NCc4ccnc(Cl)c4)CC3)cc2)cc1
InChIInChI=1S/C30H26ClF5N4/c31-27-15-20(9-12-37-27)17-38-29-25(33)16-26(30(34,35)36)39-28(29)23-10-13-40(14-11-23)18-19-1-3-21(4-2-19)22-5-7-24(32)8-6-22/h1-9,12,15-16,23,38H,10-11,13-14,17-18H2
InChIKeyDKFOKRYNTRUDLE-UHFFFAOYSA-N
MW573.01 g/mol
LogP8.09
Rot. Bonds7

About N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine

N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine (PubChem CID 90774642) has the molecular formula C30H26ClF5N4 and a molecular weight of 573.01 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine
PubChem CID90774642
Molecular FormulaC30H26ClF5N4
Molecular Weight573.01 g/mol
Exact Mass572.18
IUPAC NameN-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine
SMILESFc1ccc(-c2ccc(CN3CCC(c4nc(C(F)(F)F)cc(F)c4NCc4ccnc(Cl)c4)CC3)cc2)cc1
InChIInChI=1S/C30H26ClF5N4/c31-27-15-20(9-12-37-27)17-38-29-25(33)16-26(30(34,35)36)39-28(29)23-10-13-40(14-11-23)18-19-1-3-21(4-2-19)22-5-7-24(32)8-6-22/h1-9,12,15-16,23,38H,10-11,13-14,17-18H2
InChIKeyDKFOKRYNTRUDLE-UHFFFAOYSA-N
XLogP8.09
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.01
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-(2,6-Dichlorophenyl)-4-(2,4-Difluorophenyl)-2-Piperidin-4-Yl-1,7-Naphthyridine 7-Oxide
CID 24899987
4-(2-Chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
CID 24897658
8-(2,6-Dichlorophenyl)-4-(2,4-difluorophenyl)-7-hydroxy-2-piperidin-1-ium-4-yl-1,7-naphthyridin-7-ium
CID 136246396
N-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 56658806
N-[3-[4-(2-chloroquinolin-5-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine
CID 145965597
3-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)propan-1-amine
CID 17583092
7-chloro-N-[3-[4-[7-(trifluoromethyl)-4-quinolyl]piperazin-1-yl]propyl]quinolin-4-amine
CID 46933469
N-[3-[4-(7-chloro-4-quinolyl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine
CID 46933783
4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline
CID 68660997
US9802918, Example 29
CID 124089474
US9802918, Example 49
CID 124089476
US9802918, Example 23
CID 124089486

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine (CID 90774642) is N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine is Fc1ccc(-c2ccc(CN3CCC(c4nc(C(F)(F)F)cc(F)c4NCc4ccnc(Cl)c4)CC3)cc2)cc1.
What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine?
The InChIKey is DKFOKRYNTRUDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF5N4/c31-27-15-20(9-12-37-27)17-38-29-25(33)16-26(30(34,35)36)39-28(29)23-10-13-40(14-11-23)18-19-1-3-21(4-2-19)22-5-7-24(32)8-6-22/h1-9,12,15-16,23,38H,10-11,13-14,17-18H2.
What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine?
N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine has a molecular weight of 573.01 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 90774642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).