(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide

C22H29F4N5O4 — CID 171091745

IUPAC(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@H](CNC(C)=O)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C22H29F4N5O4/c1-13(32)28-9-14-7-17(12-30(11-14)20(33)27-2)31(16-4-5-16)21(34)29-10-15-3-6-18(8-19(15)23)35-22(24,25)26/h3,6,8,14,16-17H,4-5,7,9-12H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t14-,17+/m0/s1
InChIKeyHUSSRBXFJIBXDW-WMLDXEAASA-N
MW503.50 g/mol
LogP2.56
Rot. Bonds7

About (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide

(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide (PubChem CID 171091745) has the molecular formula C22H29F4N5O4 and a molecular weight of 503.50 g/mol. Its IUPAC name is (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
PubChem CID171091745
Molecular FormulaC22H29F4N5O4
Molecular Weight503.50 g/mol
Exact Mass503.22
IUPAC Name(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@H](CNC(C)=O)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C22H29F4N5O4/c1-13(32)28-9-14-7-17(12-30(11-14)20(33)27-2)31(16-4-5-16)21(34)29-10-15-3-6-18(8-19(15)23)35-22(24,25)26/h3,6,8,14,16-17H,4-5,7,9-12H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t14-,17+/m0/s1
InChIKeyHUSSRBXFJIBXDW-WMLDXEAASA-N
XLogP2.56
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[2-(dimethylamino)-2-oxoethyl]-N-methylpiperidine-1-carboxamide
CID 171091815
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate
CID 171091453
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate
CID 171091878
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-hydroxy-N-methylpiperidine-1-carboxamide;3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxypropan-2-yl)-N-methylpiperidine-1-carboxamide
CID 171091653
1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
CID 171091974
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[[4-hydroxy-2-(methylamino)-3-oxocyclobuten-1-yl]amino]-N-methylpiperidine-1-carboxamide
CID 171091465
[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate
CID 171091890
(3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide
CID 171091808
amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate
CID 171091769
ethane;methyl (1Z)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carbohydrazonate
CID 171091707
(7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide
CID 171091721

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide?
The IUPAC name of (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide (CID 171091745) is (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide is CNC(=O)N1C[C@H](CNC(C)=O)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1.
What is the InChIKey of (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide?
The InChIKey is HUSSRBXFJIBXDW-WMLDXEAASA-N. The full InChI is InChI=1S/C22H29F4N5O4/c1-13(32)28-9-14-7-17(12-30(11-14)20(33)27-2)31(16-4-5-16)21(34)29-10-15-3-6-18(8-19(15)23)35-22(24,25)26/h3,6,8,14,16-17H,4-5,7,9-12H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t14-,17+/m0/s1.
What are the key properties of (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide?
(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide has a molecular weight of 503.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 171091745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).