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

C30H29Cl2F3N4O2 — CID 11215601

IUPAC3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29Cl2F3N4O2/c1-19(9-12-38-29(40)27-25(31)17-37-18-26(27)32)39-13-10-22(11-14-39)28(41-24-4-2-3-20(15-24)16-36)21-5-7-23(8-6-21)30(33,34)35/h2-8,15,17-19,22,28H,9-14H2,1H3,(H,38,40)
InChIKeyPXFVKSQWHQFTSR-UHFFFAOYSA-N
MW605.49 g/mol
LogP7.32
Rot. Bonds9

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

3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 11215601) has the molecular formula C30H29Cl2F3N4O2 and a molecular weight of 605.49 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID11215601
Molecular FormulaC30H29Cl2F3N4O2
Molecular Weight605.49 g/mol
Exact Mass604.16
IUPAC Name3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29Cl2F3N4O2/c1-19(9-12-38-29(40)27-25(31)17-37-18-26(27)32)39-13-10-22(11-14-39)28(41-24-4-2-3-20(15-24)16-36)21-5-7-23(8-6-21)30(33,34)35/h2-8,15,17-19,22,28H,9-14H2,1H3,(H,38,40)
InChIKeyPXFVKSQWHQFTSR-UHFFFAOYSA-N
XLogP7.32
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.49
LogP ≤ 57.32
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-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 11215601) is 3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is PXFVKSQWHQFTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F3N4O2/c1-19(9-12-38-29(40)27-25(31)17-37-18-26(27)32)39-13-10-22(11-14-39)28(41-24-4-2-3-20(15-24)16-36)21-5-7-23(8-6-21)30(33,34)35/h2-8,15,17-19,22,28H,9-14H2,1H3,(H,38,40).
What are the key properties of 3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[4-[(3-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 605.49 g/mol, XLogP of 7.32, 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-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 11215601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).