2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide

C30H36F5N5O4 — CID 171790875

IUPAC2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide
SMILESCOCC(c1ccnc(NC(=O)C(NC(=O)C(F)(F)c2ccc(C)cc2)C2CCC(C)CC2)c1)N1C[C@H](C(F)(F)F)NC1=O
InChIInChI=1S/C30H36F5N5O4/c1-17-4-8-19(9-5-17)25(39-27(42)29(31,32)21-10-6-18(2)7-11-21)26(41)38-24-14-20(12-13-36-24)22(16-44-3)40-15-23(30(33,34)35)37-28(40)43/h6-7,10-14,17,19,22-23,25H,4-5,8-9,15-16H2,1-3H3,(H,37,43)(H,39,42)(H,36,38,41)/t17?,19?,22?,23-,25?/m1/s1
InChIKeyAECCUZRMZLAWSJ-ACFUXPNPSA-N
MW625.64 g/mol
LogP5.08
Rot. Bonds10

About 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide

2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide (PubChem CID 171790875) has the molecular formula C30H36F5N5O4 and a molecular weight of 625.64 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide
PubChem CID171790875
Molecular FormulaC30H36F5N5O4
Molecular Weight625.64 g/mol
Exact Mass625.27
IUPAC Name2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide
SMILESCOCC(c1ccnc(NC(=O)C(NC(=O)C(F)(F)c2ccc(C)cc2)C2CCC(C)CC2)c1)N1C[C@H](C(F)(F)F)NC1=O
InChIInChI=1S/C30H36F5N5O4/c1-17-4-8-19(9-5-17)25(39-27(42)29(31,32)21-10-6-18(2)7-11-21)26(41)38-24-14-20(12-13-36-24)22(16-44-3)40-15-23(30(33,34)35)37-28(40)43/h6-7,10-14,17,19,22-23,25H,4-5,8-9,15-16H2,1-3H3,(H,37,43)(H,39,42)(H,36,38,41)/t17?,19?,22?,23-,25?/m1/s1
InChIKeyAECCUZRMZLAWSJ-ACFUXPNPSA-N
XLogP5.08
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide with MolForge

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Related Compounds

(2S)-2-amino-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropanamide
CID 171791017
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
CID 178028471
4-cyclopropyl-N-[(1S)-2-[[4-[2-hydroxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
CID 171790666
N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 177253658
N-[(2S,6S)-1-[[4-[2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-6-methyl-1-oxononan-2-yl]-2-methylpyrazole-3-carboxamide
CID 171790493
(2R)-2-[[hydroxy-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-N-[4-[1-[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]-2-methoxyethyl]-2-pyridinyl]-2-(4-methylcyclohexyl)acetamide
CID 171790597
2-ethyl-N-[(1S)-1-(3-fluorophenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]pyrazole-3-carboxamide
CID 178028554
(4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide
CID 171791063
2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one
CID 178028501
(2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide
CID 171790501
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-2-methyl-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide
CID 171790435
N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 171791048

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide?
The IUPAC name of 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide (CID 171790875) is 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide is COCC(c1ccnc(NC(=O)C(NC(=O)C(F)(F)c2ccc(C)cc2)C2CCC(C)CC2)c1)N1C[C@H](C(F)(F)F)NC1=O.
What is the InChIKey of 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide?
The InChIKey is AECCUZRMZLAWSJ-ACFUXPNPSA-N. The full InChI is InChI=1S/C30H36F5N5O4/c1-17-4-8-19(9-5-17)25(39-27(42)29(31,32)21-10-6-18(2)7-11-21)26(41)38-24-14-20(12-13-36-24)22(16-44-3)40-15-23(30(33,34)35)37-28(40)43/h6-7,10-14,17,19,22-23,25H,4-5,8-9,15-16H2,1-3H3,(H,37,43)(H,39,42)(H,36,38,41)/t17?,19?,22?,23-,25?/m1/s1.
What are the key properties of 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide?
2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide has a molecular weight of 625.64 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 171790875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).