(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C32H35F3N4O6 — CID 162695360

IUPAC(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12
InChIInChI=1S/C32H35F3N4O6/c1-44-28-11-5-10-23-22(28)15-25(37-23)31(43)39-16-21(32(33,34)35)14-26(39)30(42)38-24(13-20-9-6-12-36-29(20)41)27(40)18-45-17-19-7-3-2-4-8-19/h2-5,7-8,10-11,15,20-21,24,26,37H,6,9,12-14,16-18H2,1H3,(H,36,41)(H,38,42)/t20-,21+,24-,26-/m0/s1
InChIKeyFABCQIKYQSNSDS-IMBWNBOCSA-N
MW628.65 g/mol
LogP3.76
Rot. Bonds11

About (2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 162695360) has the molecular formula C32H35F3N4O6 and a molecular weight of 628.65 g/mol. Its IUPAC name is (2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID162695360
Molecular FormulaC32H35F3N4O6
Molecular Weight628.65 g/mol
Exact Mass628.25
IUPAC Name(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12
InChIInChI=1S/C32H35F3N4O6/c1-44-28-11-5-10-23-22(28)15-25(37-23)31(43)39-16-21(32(33,34)35)14-26(39)30(42)38-24(13-20-9-6-12-36-29(20)41)27(40)18-45-17-19-7-3-2-4-8-19/h2-5,7-8,10-11,15,20-21,24,26,37H,6,9,12-14,16-18H2,1H3,(H,36,41)(H,38,42)/t20-,21+,24-,26-/m0/s1
InChIKeyFABCQIKYQSNSDS-IMBWNBOCSA-N
XLogP3.76
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.65
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 162695360) is (2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.
What is the InChIKey of (2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is FABCQIKYQSNSDS-IMBWNBOCSA-N. The full InChI is InChI=1S/C32H35F3N4O6/c1-44-28-11-5-10-23-22(28)15-25(37-23)31(43)39-16-21(32(33,34)35)14-26(39)30(42)38-24(13-20-9-6-12-36-29(20)41)27(40)18-45-17-19-7-3-2-4-8-19/h2-5,7-8,10-11,15,20-21,24,26,37H,6,9,12-14,16-18H2,1H3,(H,36,41)(H,38,42)/t20-,21+,24-,26-/m0/s1.
What are the key properties of (2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 628.65 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162695360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).