1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide

C30H35F4N3O5 — CID 162369463

IUPAC1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](C)NC(=O)C2(c3ccccc3F)CCCC2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C30H35F4N3O5/c1-17(2)23(25(38)30(32,33)34)36-27(40)24(19-11-13-20(42-4)14-12-19)37-26(39)18(3)35-28(41)29(15-7-8-16-29)21-9-5-6-10-22(21)31/h5-6,9-14,17-18,23-24H,7-8,15-16H2,1-4H3,(H,35,41)(H,36,40)(H,37,39)/t18-,23?,24+/m1/s1
InChIKeyXGEPLAASWCZHEL-VRMQIKBVSA-N
MW593.62 g/mol
LogP4.28
Rot. Bonds11

About 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide

1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide (PubChem CID 162369463) has the molecular formula C30H35F4N3O5 and a molecular weight of 593.62 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide
PubChem CID162369463
Molecular FormulaC30H35F4N3O5
Molecular Weight593.62 g/mol
Exact Mass593.25
IUPAC Name1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](C)NC(=O)C2(c3ccccc3F)CCCC2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C30H35F4N3O5/c1-17(2)23(25(38)30(32,33)34)36-27(40)24(19-11-13-20(42-4)14-12-19)37-26(39)18(3)35-28(41)29(15-7-8-16-29)21-9-5-6-10-22(21)31/h5-6,9-14,17-18,23-24H,7-8,15-16H2,1-4H3,(H,35,41)(H,36,40)(H,37,39)/t18-,23?,24+/m1/s1
InChIKeyXGEPLAASWCZHEL-VRMQIKBVSA-N
XLogP4.28
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide (CID 162369463) is 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide is COc1ccc([C@H](NC(=O)[C@@H](C)NC(=O)C2(c3ccccc3F)CCCC2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is XGEPLAASWCZHEL-VRMQIKBVSA-N. The full InChI is InChI=1S/C30H35F4N3O5/c1-17(2)23(25(38)30(32,33)34)36-27(40)24(19-11-13-20(42-4)14-12-19)37-26(39)18(3)35-28(41)29(15-7-8-16-29)21-9-5-6-10-22(21)31/h5-6,9-14,17-18,23-24H,7-8,15-16H2,1-4H3,(H,35,41)(H,36,40)(H,37,39)/t18-,23?,24+/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide?
1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 593.62 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(2R)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 162369463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).