1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

C24H30F3N5O3 — CID 135384539

IUPAC1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1cc(C(F)(F)F)ccc1N1CCCC1)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C24H30F3N5O3/c1-23(8-13-31(14-9-23)22(35)32-12-7-19(28-32)21(33)34)29(2)16-17-15-18(24(25,26)27)5-6-20(17)30-10-3-4-11-30/h5-7,12,15H,3-4,8-11,13-14,16H2,1-2H3,(H,33,34)
InChIKeyDQPPOVIUMXBQAI-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.15
Rot. Bonds5

About 1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384539) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384539
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1cc(C(F)(F)F)ccc1N1CCCC1)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C24H30F3N5O3/c1-23(8-13-31(14-9-23)22(35)32-12-7-19(28-32)21(33)34)29(2)16-17-15-18(24(25,26)27)5-6-20(17)30-10-3-4-11-30/h5-7,12,15H,3-4,8-11,13-14,16H2,1-2H3,(H,33,34)
InChIKeyDQPPOVIUMXBQAI-UHFFFAOYSA-N
XLogP4.15
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384275
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
1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384676
1-[1-[4-[(4-chloro-3-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 157219149
N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 142482945
1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
CID 135384512
4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 160520476
1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
CID 166964799
N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413315
N,4-dimethyl-N-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 138562982
1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid
CID 135384485
1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135385065

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384539) is 1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is CN(Cc1cc(C(F)(F)F)ccc1N1CCCC1)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1.
What is the InChIKey of 1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is DQPPOVIUMXBQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-23(8-13-31(14-9-23)22(35)32-12-7-19(28-32)21(33)34)29(2)16-17-15-18(24(25,26)27)5-6-20(17)30-10-3-4-11-30/h5-7,12,15H,3-4,8-11,13-14,16H2,1-2H3,(H,33,34).
What are the key properties of 1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 493.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).