N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C28H29F3N6O3 — CID 164607309

IUPACN-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccccc2C(F)(F)F)on1
InChIInChI=1S/C28H29F3N6O3/c29-28(30,31)20-5-2-1-4-18(20)23-14-22(36-40-23)25(39)34-21-8-13-37(15-17-6-7-17)16-19(21)24(38)35-27(9-10-27)26-32-11-3-12-33-26/h1-5,11-12,14,17,19,21H,6-10,13,15-16H2,(H,34,39)(H,35,38)/t19-,21-/m1/s1
InChIKeyQJABOCQDSXJZBV-TZIWHRDSSA-N
MW554.57 g/mol
LogP3.79
Rot. Bonds8

About N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 164607309) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID164607309
Molecular FormulaC28H29F3N6O3
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccccc2C(F)(F)F)on1
InChIInChI=1S/C28H29F3N6O3/c29-28(30,31)20-5-2-1-4-18(20)23-14-22(36-40-23)25(39)34-21-8-13-37(15-17-6-7-17)16-19(21)24(38)35-27(9-10-27)26-32-11-3-12-33-26/h1-5,11-12,14,17,19,21H,6-10,13,15-16H2,(H,34,39)(H,35,38)/t19-,21-/m1/s1
InChIKeyQJABOCQDSXJZBV-TZIWHRDSSA-N
XLogP3.79
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,4S)-1-[(2,2-difluorocyclopropyl)methyl]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134211708
[(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid
CID 153323551
ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate
CID 138676199
5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 175719275
N-[(3R,4R)-1-(cyclopropylmethyl)-3-(methoxymethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209326
N-(oxan-4-yl)-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 126811277
(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209497
N-(1-methyl-3-oxopyrazolidin-4-yl)-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 154795996
(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine
CID 158213853
N-[(3S,4S)-1-cyclobutyl-3-[[1-(2-methylphenyl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 156688580
tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate
CID 134211564
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methylpropyl)piperidine-3-carboxylic acid
CID 134210401

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 164607309) is N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is O=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccccc2C(F)(F)F)on1.
What is the InChIKey of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is QJABOCQDSXJZBV-TZIWHRDSSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c29-28(30,31)20-5-2-1-4-18(20)23-14-22(36-40-23)25(39)34-21-8-13-37(15-17-6-7-17)16-19(21)24(38)35-27(9-10-27)26-32-11-3-12-33-26/h1-5,11-12,14,17,19,21H,6-10,13,15-16H2,(H,34,39)(H,35,38)/t19-,21-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 164607309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).