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

C28H28Cl3F3N4O2 — CID 11250534

IUPAC3,5-dichloro-N-[3-[4-[(4-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cc(Cl)ccn2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H28Cl3F3N4O2/c1-17(6-10-37-27(39)25-22(30)15-35-16-23(25)31)38-12-8-19(9-13-38)26(40-24-14-21(29)7-11-36-24)18-2-4-20(5-3-18)28(32,33)34/h2-5,7,11,14-17,19,26H,6,8-10,12-13H2,1H3,(H,37,39)
InChIKeyBAMUFKAYCZHEJW-UHFFFAOYSA-N
MW615.91 g/mol
LogP7.50
Rot. Bonds9

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

3,5-dichloro-N-[3-[4-[(4-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 11250534) has the molecular formula C28H28Cl3F3N4O2 and a molecular weight of 615.91 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[(4-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[4-[(4-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID11250534
Molecular FormulaC28H28Cl3F3N4O2
Molecular Weight615.91 g/mol
Exact Mass614.12
IUPAC Name3,5-dichloro-N-[3-[4-[(4-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cc(Cl)ccn2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H28Cl3F3N4O2/c1-17(6-10-37-27(39)25-22(30)15-35-16-23(25)31)38-12-8-19(9-13-38)26(40-24-14-21(29)7-11-36-24)18-2-4-20(5-3-18)28(32,33)34/h2-5,7,11,14-17,19,26H,6,8-10,12-13H2,1H3,(H,37,39)
InChIKeyBAMUFKAYCZHEJW-UHFFFAOYSA-N
XLogP7.50
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.91
LogP ≤ 57.50
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-chloro-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-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 11250534) is 3,5-dichloro-N-[3-[4-[(4-chloro-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-chloro-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-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cc(Cl)ccn2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3,5-dichloro-N-[3-[4-[(4-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is BAMUFKAYCZHEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3F3N4O2/c1-17(6-10-37-27(39)25-22(30)15-35-16-23(25)31)38-12-8-19(9-13-38)26(40-24-14-21(29)7-11-36-24)18-2-4-20(5-3-18)28(32,33)34/h2-5,7,11,14-17,19,26H,6,8-10,12-13H2,1H3,(H,37,39).
What are the key properties of 3,5-dichloro-N-[3-[4-[(4-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[4-[(4-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 615.91 g/mol, XLogP of 7.50, 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-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 11250534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).