N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine

C23H25ClF3N5 — CID 56665854

IUPACN-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine
SMILESCn1cc(CN2CCC(NC(c3ccc(Cl)cc3)c3cccnc3)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C23H25ClF3N5/c1-31-14-18(22(30-31)23(25,26)27)15-32-11-8-20(9-12-32)29-21(17-3-2-10-28-13-17)16-4-6-19(24)7-5-16/h2-7,10,13-14,20-21,29H,8-9,11-12,15H2,1H3
InChIKeyMUPKEJFLMHQPRN-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.83
Rot. Bonds6

About N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine

N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine (PubChem CID 56665854) has the molecular formula C23H25ClF3N5 and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine
PubChem CID56665854
Molecular FormulaC23H25ClF3N5
Molecular Weight463.94 g/mol
Exact Mass463.18
IUPAC NameN-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine
SMILESCn1cc(CN2CCC(NC(c3ccc(Cl)cc3)c3cccnc3)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C23H25ClF3N5/c1-31-14-18(22(30-31)23(25,26)27)15-32-11-8-20(9-12-32)29-21(17-3-2-10-28-13-17)16-4-6-19(24)7-5-16/h2-7,10,13-14,20-21,29H,8-9,11-12,15H2,1H3
InChIKeyMUPKEJFLMHQPRN-UHFFFAOYSA-N
XLogP4.83
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The IUPAC name of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine (CID 56665854) is N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine is Cn1cc(CN2CCC(NC(c3ccc(Cl)cc3)c3cccnc3)CC2)c(C(F)(F)F)n1.
What is the InChIKey of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The InChIKey is MUPKEJFLMHQPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5/c1-31-14-18(22(30-31)23(25,26)27)15-32-11-8-20(9-12-32)29-21(17-3-2-10-28-13-17)16-4-6-19(24)7-5-16/h2-7,10,13-14,20-21,29H,8-9,11-12,15H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine has a molecular weight of 463.94 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 56665854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).