N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide

C27H36F3N5O3 — CID 145315876

IUPACN-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide
SMILESCCCN(C[C@@H]1CC[C@H](N(C)Cc2ccc(C(F)(F)F)cc2)C1)C(=O)n1cc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C27H36F3N5O3/c1-3-10-34(26(37)35-19-22(16-31-35)25(36)33-11-13-38-14-12-33)18-21-6-9-24(15-21)32(2)17-20-4-7-23(8-5-20)27(28,29)30/h4-5,7-8,16,19,21,24H,3,6,9-15,17-18H2,1-2H3/t21-,24+/m1/s1
InChIKeySLUWMRPPGPNIAW-QPPBQGQZSA-N
MW535.61 g/mol
LogP4.36
Rot. Bonds8

About N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide

N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide (PubChem CID 145315876) has the molecular formula C27H36F3N5O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide
PubChem CID145315876
Molecular FormulaC27H36F3N5O3
Molecular Weight535.61 g/mol
Exact Mass535.28
IUPAC NameN-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide
SMILESCCCN(C[C@@H]1CC[C@H](N(C)Cc2ccc(C(F)(F)F)cc2)C1)C(=O)n1cc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C27H36F3N5O3/c1-3-10-34(26(37)35-19-22(16-31-35)25(36)33-11-13-38-14-12-33)18-21-6-9-24(15-21)32(2)17-20-4-7-23(8-5-20)27(28,29)30/h4-5,7-8,16,19,21,24H,3,6,9-15,17-18H2,1-2H3/t21-,24+/m1/s1
InChIKeySLUWMRPPGPNIAW-QPPBQGQZSA-N
XLogP4.36
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-morpholin-4-ylmethanone
CID 139417582
morpholin-4-yl-[1-[1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 32651661
N-cyclopropyl-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 78851238
[4-[(dimethylamino)methyl]phenyl]-morpholin-4-ylmethanone
CID 60699283
N,1-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 2173507
N-butyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
CID 140894941
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
[4-(2,2-dimethylpropyl)phenyl]-morpholin-4-ylmethanone
CID 58674996
1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
CID 145315862
N-methyl-N-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 46376822
N-methyl-N-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 134058944
morpholin-4-yl-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methanone
CID 33383192

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide?
The IUPAC name of N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide (CID 145315876) is N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide.
What is the SMILES notation for N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide?
The canonical SMILES for N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide is CCCN(C[C@@H]1CC[C@H](N(C)Cc2ccc(C(F)(F)F)cc2)C1)C(=O)n1cc(C(=O)N2CCOCC2)cn1.
What is the InChIKey of N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide?
The InChIKey is SLUWMRPPGPNIAW-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H36F3N5O3/c1-3-10-34(26(37)35-19-22(16-31-35)25(36)33-11-13-38-14-12-33)18-21-6-9-24(15-21)32(2)17-20-4-7-23(8-5-20)27(28,29)30/h4-5,7-8,16,19,21,24H,3,6,9-15,17-18H2,1-2H3/t21-,24+/m1/s1.
What are the key properties of N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide?
N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopentyl]methyl]-4-(morpholine-4-carbonyl)-N-propylpyrazole-1-carboxamide is sourced from PubChem (CID 145315876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).