5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C31H35ClF3N5O2 — CID 11671621

IUPAC5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(C(F)(F)F)cc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C31H35ClF3N5O2/c1-42-27-8-4-23(5-9-27)21-38-12-10-26(11-13-38)39-14-16-40(17-15-39)29-28(32)18-24(20-36-29)30(41)37-19-22-2-6-25(7-3-22)31(33,34)35/h2-9,18,20,26H,10-17,19,21H2,1H3,(H,37,41)
InChIKeyRTTSPJURYBBEJN-UHFFFAOYSA-N
MW602.10 g/mol
LogP5.48
Rot. Bonds8

About 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 11671621) has the molecular formula C31H35ClF3N5O2 and a molecular weight of 602.10 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID11671621
Molecular FormulaC31H35ClF3N5O2
Molecular Weight602.10 g/mol
Exact Mass601.24
IUPAC Name5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(C(F)(F)F)cc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C31H35ClF3N5O2/c1-42-27-8-4-23(5-9-27)21-38-12-10-26(11-13-38)39-14-16-40(17-15-39)29-28(32)18-24(20-36-29)30(41)37-19-22-2-6-25(7-3-22)31(33,34)35/h2-9,18,20,26H,10-17,19,21H2,1H3,(H,37,41)
InChIKeyRTTSPJURYBBEJN-UHFFFAOYSA-N
XLogP5.48
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.10
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 11671621) is 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is COc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(C(F)(F)F)cc5)cc4Cl)CC3)CC2)cc1.
What is the InChIKey of 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is RTTSPJURYBBEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N5O2/c1-42-27-8-4-23(5-9-27)21-38-12-10-26(11-13-38)39-14-16-40(17-15-39)29-28(32)18-24(20-36-29)30(41)37-19-22-2-6-25(7-3-22)31(33,34)35/h2-9,18,20,26H,10-17,19,21H2,1H3,(H,37,41).
What are the key properties of 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 602.10 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 11671621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).