(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide

C25H36FN3O4S — CID 121321363

IUPAC(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCOc1ccc(C(NC(=O)N2CC[C@H](O)C2)C(=O)Nc2ccc(S(C)(C)(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C25H36FN3O4S/c1-33-20-10-7-17(8-11-20)23(28-25(32)29-14-13-19(30)16-29)24(31)27-18-9-12-22(21(26)15-18)34(2,3,4,5)6/h7-12,15,19,23,30H,13-14,16H2,1-6H3,(H,27,31)(H,28,32)/t19-,23?/m0/s1
InChIKeyMTVRTLACMSBZES-HSTJUUNISA-N
MW493.65 g/mol
LogP3.67
Rot. Bonds6

About (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 121321363) has the molecular formula C25H36FN3O4S and a molecular weight of 493.65 g/mol. Its IUPAC name is (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID121321363
Molecular FormulaC25H36FN3O4S
Molecular Weight493.65 g/mol
Exact Mass493.24
IUPAC Name(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCOc1ccc(C(NC(=O)N2CC[C@H](O)C2)C(=O)Nc2ccc(S(C)(C)(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C25H36FN3O4S/c1-33-20-10-7-17(8-11-20)23(28-25(32)29-14-13-19(30)16-29)24(31)27-18-9-12-22(21(26)15-18)34(2,3,4,5)6/h7-12,15,19,23,30H,13-14,16H2,1-6H3,(H,27,31)(H,28,32)/t19-,23?/m0/s1
InChIKeyMTVRTLACMSBZES-HSTJUUNISA-N
XLogP3.67
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-fluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 140781112
N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide
CID 129055149
(3R)-N-[(1R)-3-(3-fluoro-4-trimethylsilylphenyl)-1-(4-methoxyphenyl)-2-oxopropyl]-3-hydroxypyrrolidine-1-carboxamide
CID 162043493
2-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-2-(4-methoxyphenyl)-N-(4-trimethylsilylphenyl)acetamide
CID 154406830
(3S)-3-hydroxy-N-[4-(4-methoxyphenyl)sulfanylphenyl]pyrrolidine-1-carboxamide
CID 124567707
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
(3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 100693227
(3R)-N-(4-acetyl-3-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 146596384
(3R)-N-[(1R)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-3-hydroxypiperidine-1-carboxamide
CID 95267023
(3R)-3-hydroxy-N-(4-methoxy-3-methylphenyl)pyrrolidine-1-carboxamide
CID 111431474
(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 97033127
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 71922615

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide (CID 121321363) is (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide is COc1ccc(C(NC(=O)N2CC[C@H](O)C2)C(=O)Nc2ccc(S(C)(C)(C)(C)C)c(F)c2)cc1.
What is the InChIKey of (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is MTVRTLACMSBZES-HSTJUUNISA-N. The full InChI is InChI=1S/C25H36FN3O4S/c1-33-20-10-7-17(8-11-20)23(28-25(32)29-14-13-19(30)16-29)24(31)27-18-9-12-22(21(26)15-18)34(2,3,4,5)6/h7-12,15,19,23,30H,13-14,16H2,1-6H3,(H,27,31)(H,28,32)/t19-,23?/m0/s1.
What are the key properties of (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide?
(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 121321363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).