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

C29H31Cl2F3N4O2 — CID 11238728

IUPAC3,5-dichloro-N-[3-[4-[(4-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCc1ccnc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)c1
InChIInChI=1S/C29H31Cl2F3N4O2/c1-18-7-11-36-25(15-18)40-27(20-3-5-22(6-4-20)29(32,33)34)21-9-13-38(14-10-21)19(2)8-12-37-28(39)26-23(30)16-35-17-24(26)31/h3-7,11,15-17,19,21,27H,8-10,12-14H2,1-2H3,(H,37,39)
InChIKeyRUEHTYDIJMMJEX-UHFFFAOYSA-N
MW595.49 g/mol
LogP7.15
Rot. Bonds9

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

3,5-dichloro-N-[3-[4-[(4-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 11238728) has the molecular formula C29H31Cl2F3N4O2 and a molecular weight of 595.49 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[(4-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[4-[(4-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID11238728
Molecular FormulaC29H31Cl2F3N4O2
Molecular Weight595.49 g/mol
Exact Mass594.18
IUPAC Name3,5-dichloro-N-[3-[4-[(4-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCc1ccnc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)c1
InChIInChI=1S/C29H31Cl2F3N4O2/c1-18-7-11-36-25(15-18)40-27(20-3-5-22(6-4-20)29(32,33)34)21-9-13-38(14-10-21)19(2)8-12-37-28(39)26-23(30)16-35-17-24(26)31/h3-7,11,15-17,19,21,27H,8-10,12-14H2,1-2H3,(H,37,39)
InChIKeyRUEHTYDIJMMJEX-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-[(4-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-[(4-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 11238728) is 3,5-dichloro-N-[3-[4-[(4-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-[(4-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-[(4-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is Cc1ccnc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)c1.
What is the InChIKey of 3,5-dichloro-N-[3-[4-[(4-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is RUEHTYDIJMMJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F3N4O2/c1-18-7-11-36-25(15-18)40-27(20-3-5-22(6-4-20)29(32,33)34)21-9-13-38(14-10-21)19(2)8-12-37-28(39)26-23(30)16-35-17-24(26)31/h3-7,11,15-17,19,21,27H,8-10,12-14H2,1-2H3,(H,37,39).
What are the key properties of 3,5-dichloro-N-[3-[4-[(4-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[4-[(4-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-[(4-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 11238728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).