(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide

C16H13ClF3N5O2 — CID 7084774

IUPAC(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cccnc1)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H13ClF3N5O2/c17-12-4-9(16(18,19)20)6-22-14(12)23-8-11-5-13(25-27-11)15(26)24-10-2-1-3-21-7-10/h1-4,6-7,11H,5,8H2,(H,22,23)(H,24,26)/t11-/m0/s1
InChIKeyANQBXHKNFRWVEC-NSHDSACASA-N
MW399.76 g/mol
LogP3.34
Rot. Bonds5

About (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide

(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 7084774) has the molecular formula C16H13ClF3N5O2 and a molecular weight of 399.76 g/mol. Its IUPAC name is (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID7084774
Molecular FormulaC16H13ClF3N5O2
Molecular Weight399.76 g/mol
Exact Mass399.07
IUPAC Name(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cccnc1)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H13ClF3N5O2/c17-12-4-9(16(18,19)20)6-22-14(12)23-8-11-5-13(25-27-11)15(26)24-10-2-1-3-21-7-10/h1-4,6-7,11H,5,8H2,(H,22,23)(H,24,26)/t11-/m0/s1
InChIKeyANQBXHKNFRWVEC-NSHDSACASA-N
XLogP3.34
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 2773871
(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 28884704
5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 135533991
3-chloro-N-[[(5R)-3-(1,2-oxazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 1486433
1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea
CID 99651076
5-chloro-6-(methylamino)-N-pyridin-3-ylpyridine-3-carboxamide
CID 62172922
(5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
CID 1476245
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-1,2,4-triazolidin-3-one
CID 3753476
3-chloro-N-[(4-chlorocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 106126082
N-[3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 47982074
N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 46593147
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 7084774) is (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(Nc1cccnc1)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is ANQBXHKNFRWVEC-NSHDSACASA-N. The full InChI is InChI=1S/C16H13ClF3N5O2/c17-12-4-9(16(18,19)20)6-22-14(12)23-8-11-5-13(25-27-11)15(26)24-10-2-1-3-21-7-10/h1-4,6-7,11H,5,8H2,(H,22,23)(H,24,26)/t11-/m0/s1.
What are the key properties of (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 399.76 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 7084774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).