[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate

C46H51F4N5O4 — CID 130476150

IUPAC[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)c3cccc(CN4CCN(C)CC4)c3)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C46H51F4N5O4/c1-30-8-5-14-40(47)41(30)44(57)55-21-7-13-38(42(55)32-15-18-36(19-16-32)51-35-11-3-4-12-35)43(56)52-37-20-17-34(39(27-37)46(48,49)50)29-59-45(58)33-10-6-9-31(26-33)28-54-24-22-53(2)23-25-54/h5-6,8-10,14-20,26-27,35,38,42,51H,3-4,7,11-13,21-25,28-29H2,1-2H3,(H,52,56)/t38-,42-/m0/s1
InChIKeyNIOJRHSIUXIIGR-PIFUBOJPSA-N
MW813.94 g/mol
LogP8.84
Rot. Bonds11

About [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate

[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate (PubChem CID 130476150) has the molecular formula C46H51F4N5O4 and a molecular weight of 813.94 g/mol. Its IUPAC name is [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
PubChem CID130476150
Molecular FormulaC46H51F4N5O4
Molecular Weight813.94 g/mol
Exact Mass813.39
IUPAC Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)c3cccc(CN4CCN(C)CC4)c3)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C46H51F4N5O4/c1-30-8-5-14-40(47)41(30)44(57)55-21-7-13-38(42(55)32-15-18-36(19-16-32)51-35-11-3-4-12-35)43(56)52-37-20-17-34(39(27-37)46(48,49)50)29-59-45(58)33-10-6-9-31(26-33)28-54-24-22-53(2)23-25-54/h5-6,8-10,14-20,26-27,35,38,42,51H,3-4,7,11-13,21-25,28-29H2,1-2H3,(H,52,56)/t38-,42-/m0/s1
InChIKeyNIOJRHSIUXIIGR-PIFUBOJPSA-N
XLogP8.84
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.94
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate 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

Ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
CID 44533787
Ethyl 4-[[(1-benzylpiperidin-4-yl)-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
CID 44533808
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099017
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099023
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-7-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099029
(2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide
CID 155099036
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099040
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099047
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099058
ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate
CID 127033700
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(oxan-4-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099039
[4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57399333

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate (CID 130476150) is [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)c3cccc(CN4CCN(C)CC4)c3)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate?
The InChIKey is NIOJRHSIUXIIGR-PIFUBOJPSA-N. The full InChI is InChI=1S/C46H51F4N5O4/c1-30-8-5-14-40(47)41(30)44(57)55-21-7-13-38(42(55)32-15-18-36(19-16-32)51-35-11-3-4-12-35)43(56)52-37-20-17-34(39(27-37)46(48,49)50)29-59-45(58)33-10-6-9-31(26-33)28-54-24-22-53(2)23-25-54/h5-6,8-10,14-20,26-27,35,38,42,51H,3-4,7,11-13,21-25,28-29H2,1-2H3,(H,52,56)/t38-,42-/m0/s1.
What are the key properties of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate?
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate has a molecular weight of 813.94 g/mol, XLogP of 8.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 130476150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).