(1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide

C28H31FN2O4S — CID 172613449

IUPAC(1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide
SMILESC[C@H]1C[C@H](NS(C)(=O)=O)C[C@@]1(Cc1ccc(F)c(-c2ccccc2OCc2ccccc2)c1)C(N)=O
InChIInChI=1S/C28H31FN2O4S/c1-19-14-22(31-36(2,33)34)17-28(19,27(30)32)16-21-12-13-25(29)24(15-21)23-10-6-7-11-26(23)35-18-20-8-4-3-5-9-20/h3-13,15,19,22,31H,14,16-18H2,1-2H3,(H2,30,32)/t19-,22-,28+/m0/s1
InChIKeyIBRYCBSNFSNRIC-ZCYRUUNBSA-N
MW510.63 g/mol
LogP4.43
Rot. Bonds9

About (1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide

(1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide (PubChem CID 172613449) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is (1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide
PubChem CID172613449
Molecular FormulaC28H31FN2O4S
Molecular Weight510.63 g/mol
Exact Mass510.20
IUPAC Name(1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide
SMILESC[C@H]1C[C@H](NS(C)(=O)=O)C[C@@]1(Cc1ccc(F)c(-c2ccccc2OCc2ccccc2)c1)C(N)=O
InChIInChI=1S/C28H31FN2O4S/c1-19-14-22(31-36(2,33)34)17-28(19,27(30)32)16-21-12-13-25(29)24(15-21)23-10-6-7-11-26(23)35-18-20-8-4-3-5-9-20/h3-13,15,19,22,31H,14,16-18H2,1-2H3,(H2,30,32)/t19-,22-,28+/m0/s1
InChIKeyIBRYCBSNFSNRIC-ZCYRUUNBSA-N
XLogP4.43
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate
CID 172613546
sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 172613283
ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate
CID 177365329
cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 172613039
cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide
CID 172613291
cis-(1R,3S)-1-[(4-bromo-3-fluorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide
CID 172613315
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
N-[(1S,3R)-3-[(3-bromo-4-fluorophenyl)methyl]-3-[4-[(1S)-1-phenylmethoxyethyl]-1,3-oxazol-2-yl]cyclopentyl]methanesulfonamide
CID 172613412
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387
tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate
CID 177365265
N-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 70726913
benzyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 123672506

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide?
The IUPAC name of (1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide (CID 172613449) is (1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide?
The canonical SMILES for (1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide is C[C@H]1C[C@H](NS(C)(=O)=O)C[C@@]1(Cc1ccc(F)c(-c2ccccc2OCc2ccccc2)c1)C(N)=O.
What is the InChIKey of (1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide?
The InChIKey is IBRYCBSNFSNRIC-ZCYRUUNBSA-N. The full InChI is InChI=1S/C28H31FN2O4S/c1-19-14-22(31-36(2,33)34)17-28(19,27(30)32)16-21-12-13-25(29)24(15-21)23-10-6-7-11-26(23)35-18-20-8-4-3-5-9-20/h3-13,15,19,22,31H,14,16-18H2,1-2H3,(H2,30,32)/t19-,22-,28+/m0/s1.
What are the key properties of (1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide?
(1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 172613449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).