3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide

C29H31Cl2F3N4O2 — CID 11204141

IUPAC3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCc1cccnc1OC(c1ccc(C(F)(F)F)cc1)C1CCN(C(C)CCNC(=O)c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C29H31Cl2F3N4O2/c1-18-4-3-12-37-28(18)40-26(20-5-7-22(8-6-20)29(32,33)34)21-10-14-38(15-11-21)19(2)9-13-36-27(39)25-23(30)16-35-17-24(25)31/h3-8,12,16-17,19,21,26H,9-11,13-15H2,1-2H3,(H,36,39)
InChIKeyPCRDJCMCFNPFTE-UHFFFAOYSA-N
MW595.49 g/mol
LogP7.15
Rot. Bonds9

About 3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide

3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 11204141) has the molecular formula C29H31Cl2F3N4O2 and a molecular weight of 595.49 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID11204141
Molecular FormulaC29H31Cl2F3N4O2
Molecular Weight595.49 g/mol
Exact Mass594.18
IUPAC Name3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCc1cccnc1OC(c1ccc(C(F)(F)F)cc1)C1CCN(C(C)CCNC(=O)c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C29H31Cl2F3N4O2/c1-18-4-3-12-37-28(18)40-26(20-5-7-22(8-6-20)29(32,33)34)21-10-14-38(15-11-21)19(2)9-13-36-27(39)25-23(30)16-35-17-24(25)31/h3-8,12,16-17,19,21,26H,9-11,13-15H2,1-2H3,(H,36,39)
InChIKeyPCRDJCMCFNPFTE-UHFFFAOYSA-N
XLogP7.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.49
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 11204141) is 3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is Cc1cccnc1OC(c1ccc(C(F)(F)F)cc1)C1CCN(C(C)CCNC(=O)c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is PCRDJCMCFNPFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F3N4O2/c1-18-4-3-12-37-28(18)40-26(20-5-7-22(8-6-20)29(32,33)34)21-10-14-38(15-11-21)19(2)9-13-36-27(39)25-23(30)16-35-17-24(25)31/h3-8,12,16-17,19,21,26H,9-11,13-15H2,1-2H3,(H,36,39).
What are the key properties of 3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 595.49 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[4-[(3-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 11204141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).