3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide

C29H34F3N7O4 — CID 167323604

IUPAC3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
SMILESC[C@@H]1CN(C(=O)c2ccc(-n3nc(N(C)C)nc3[C@H](C)NC(=O)c3cc(OC(F)(F)F)cc(C4CC4)c3)nc2)C[C@H](C)O1
InChIInChI=1S/C29H34F3N7O4/c1-16-14-38(15-17(2)42-16)27(41)20-8-9-24(33-13-20)39-25(35-28(36-39)37(4)5)18(3)34-26(40)22-10-21(19-6-7-19)11-23(12-22)43-29(30,31)32/h8-13,16-19H,6-7,14-15H2,1-5H3,(H,34,40)/t16-,17+,18-/m0/s1
InChIKeyOIWVXLLAGCDLGS-KSZLIROESA-N
MW601.63 g/mol
LogP4.24
Rot. Bonds8

About 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide

3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide (PubChem CID 167323604) has the molecular formula C29H34F3N7O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
PubChem CID167323604
Molecular FormulaC29H34F3N7O4
Molecular Weight601.63 g/mol
Exact Mass601.26
IUPAC Name3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
SMILESC[C@@H]1CN(C(=O)c2ccc(-n3nc(N(C)C)nc3[C@H](C)NC(=O)c3cc(OC(F)(F)F)cc(C4CC4)c3)nc2)C[C@H](C)O1
InChIInChI=1S/C29H34F3N7O4/c1-16-14-38(15-17(2)42-16)27(41)20-8-9-24(33-13-20)39-25(35-28(36-39)37(4)5)18(3)34-26(40)22-10-21(19-6-7-19)11-23(12-22)43-29(30,31)32/h8-13,16-19H,6-7,14-15H2,1-5H3,(H,34,40)/t16-,17+,18-/m0/s1
InChIKeyOIWVXLLAGCDLGS-KSZLIROESA-N
XLogP4.24
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide with MolForge

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Related Compounds

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930629
N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721475
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 167323608
N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930600
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 156721444
5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
CID 175604256
N-cyclopropyl-2-[5-[(1S)-1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 167376966
3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156742126
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930696
3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 156742166
N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721508
6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-cyclopropyl-N-methylpyridine-3-carboxamide
CID 155586658

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide (CID 167323604) is 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide is C[C@@H]1CN(C(=O)c2ccc(-n3nc(N(C)C)nc3[C@H](C)NC(=O)c3cc(OC(F)(F)F)cc(C4CC4)c3)nc2)C[C@H](C)O1.
What is the InChIKey of 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is OIWVXLLAGCDLGS-KSZLIROESA-N. The full InChI is InChI=1S/C29H34F3N7O4/c1-16-14-38(15-17(2)42-16)27(41)20-8-9-24(33-13-20)39-25(35-28(36-39)37(4)5)18(3)34-26(40)22-10-21(19-6-7-19)11-23(12-22)43-29(30,31)32/h8-13,16-19H,6-7,14-15H2,1-5H3,(H,34,40)/t16-,17+,18-/m0/s1.
What are the key properties of 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 601.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 167323604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).