4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

C24H29ClF3N5O3 — CID 135384812

IUPAC4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1ccc(C(F)(F)F)cc1N1CCCC1)C1(C)CCN(C(=O)n2cc(Cl)c(C(=O)O)n2)CC1
InChIInChI=1S/C24H29ClF3N5O3/c1-23(7-11-32(12-8-23)22(36)33-15-18(25)20(29-33)21(34)35)30(2)14-16-5-6-17(24(26,27)28)13-19(16)31-9-3-4-10-31/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,34,35)
InChIKeyINMQSGKBXLJETA-UHFFFAOYSA-N
MW527.98 g/mol
LogP4.81
Rot. Bonds5

About 4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384812) has the molecular formula C24H29ClF3N5O3 and a molecular weight of 527.98 g/mol. Its IUPAC name is 4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384812
Molecular FormulaC24H29ClF3N5O3
Molecular Weight527.98 g/mol
Exact Mass527.19
IUPAC Name4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1ccc(C(F)(F)F)cc1N1CCCC1)C1(C)CCN(C(=O)n2cc(Cl)c(C(=O)O)n2)CC1
InChIInChI=1S/C24H29ClF3N5O3/c1-23(7-11-32(12-8-23)22(36)33-15-18(25)20(29-33)21(34)35)30(2)14-16-5-6-17(24(26,27)28)13-19(16)31-9-3-4-10-31/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,34,35)
InChIKeyINMQSGKBXLJETA-UHFFFAOYSA-N
XLogP4.81
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384812) is 4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is CN(Cc1ccc(C(F)(F)F)cc1N1CCCC1)C1(C)CCN(C(=O)n2cc(Cl)c(C(=O)O)n2)CC1.
What is the InChIKey of 4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is INMQSGKBXLJETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O3/c1-23(7-11-32(12-8-23)22(36)33-15-18(25)20(29-33)21(34)35)30(2)14-16-5-6-17(24(26,27)28)13-19(16)31-9-3-4-10-31/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,34,35).
What are the key properties of 4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 527.98 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).