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

C30H28ClF3N4 — CID 90849986

IUPACN-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine
SMILESFc1ccc(-c2ccc(CN3CCC(c4nc(C(F)F)ccc4NCc4ccnc(Cl)c4)CC3)cc2)cc1
InChIInChI=1S/C30H28ClF3N4/c31-28-17-21(11-14-35-28)18-36-26-9-10-27(30(33)34)37-29(26)24-12-15-38(16-13-24)19-20-1-3-22(4-2-20)23-5-7-25(32)8-6-23/h1-11,14,17,24,30,36H,12-13,15-16,18-19H2
InChIKeyZDXKNCOBULXZGX-UHFFFAOYSA-N
MW537.03 g/mol
LogP7.87
Rot. Bonds8

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

N-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine (PubChem CID 90849986) has the molecular formula C30H28ClF3N4 and a molecular weight of 537.03 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine
PubChem CID90849986
Molecular FormulaC30H28ClF3N4
Molecular Weight537.03 g/mol
Exact Mass536.20
IUPAC NameN-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine
SMILESFc1ccc(-c2ccc(CN3CCC(c4nc(C(F)F)ccc4NCc4ccnc(Cl)c4)CC3)cc2)cc1
InChIInChI=1S/C30H28ClF3N4/c31-28-17-21(11-14-35-28)18-36-26-9-10-27(30(33)34)37-29(26)24-12-15-38(16-13-24)19-20-1-3-22(4-2-20)23-5-7-25(32)8-6-23/h1-11,14,17,24,30,36H,12-13,15-16,18-19H2
InChIKeyZDXKNCOBULXZGX-UHFFFAOYSA-N
XLogP7.87
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.03
LogP ≤ 57.87
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

BC-1215
CID 72201045
8-(2,6-Dichlorophenyl)-4-(2,4-Difluorophenyl)-2-Piperidin-4-Yl-1,7-Naphthyridine 7-Oxide
CID 24899987
4-(2-Chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
CID 24897447
4-(2-Chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
CID 24897658
3-[5-(4-Chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
CID 122193499
8-(2,6-Dichlorophenyl)-4-(2,4-difluorophenyl)-7-hydroxy-2-piperidin-1-ium-4-yl-1,7-naphthyridin-7-ium
CID 136246396
2-(2-Chlorophenyl)-3-(2,2-dipyridin-3-ylethyl)pyridine
CID 66829616
2-(3-Chlorophenyl)-3-(2,2-dipyridin-3-ylethyl)pyridine
CID 66829709
4'-(4-Chlorophenyl)-2,2':6',2''-terpyridine
CID 10871645
N-[(3-chlorophenyl)-diphenylmethyl]pyridin-3-amine
CID 45488486
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine?
The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine (CID 90849986) is N-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine.
What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine?
The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine is Fc1ccc(-c2ccc(CN3CCC(c4nc(C(F)F)ccc4NCc4ccnc(Cl)c4)CC3)cc2)cc1.
What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine?
The InChIKey is ZDXKNCOBULXZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4/c31-28-17-21(11-14-35-28)18-36-26-9-10-27(30(33)34)37-29(26)24-12-15-38(16-13-24)19-20-1-3-22(4-2-20)23-5-7-25(32)8-6-23/h1-11,14,17,24,30,36H,12-13,15-16,18-19H2.
What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine?
N-[(2-chloro-4-pyridinyl)methyl]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine has a molecular weight of 537.03 g/mol, XLogP of 7.87, 8 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]-6-(difluoromethyl)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-amine is sourced from PubChem (CID 90849986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).