1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C25H25F3N4O3S — CID 155055732

IUPAC1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C25H25F3N4O3S/c1-36(34,35)31-23-5-3-2-4-22(23)17-6-12-21(13-7-17)32-15-14-20(16-32)30-24(33)29-19-10-8-18(9-11-19)25(26,27)28/h2-13,20,31H,14-16H2,1H3,(H2,29,30,33)/t20-/m1/s1
InChIKeyMZGKROZRSBVNAU-HXUWFJFHSA-N
MW518.56 g/mol
LogP5.14
Rot. Bonds6

About 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 155055732) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID155055732
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC Name1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C25H25F3N4O3S/c1-36(34,35)31-23-5-3-2-4-22(23)17-6-12-21(13-7-17)32-15-14-20(16-32)30-24(33)29-19-10-8-18(9-11-19)25(26,27)28/h2-13,20,31H,14-16H2,1H3,(H2,29,30,33)/t20-/m1/s1
InChIKeyMZGKROZRSBVNAU-HXUWFJFHSA-N
XLogP5.14
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226617
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1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
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1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226953
1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 176900418
(2S)-2-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
CID 97337783
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CID 58741445
1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874842
1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146520329
1-(1-tert-butylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
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N-[2-[4-[6-oxo-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydropyridin-1-yl]phenyl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 155055732) is 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is MZGKROZRSBVNAU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c1-36(34,35)31-23-5-3-2-4-22(23)17-6-12-21(13-7-17)32-15-14-20(16-32)30-24(33)29-19-10-8-18(9-11-19)25(26,27)28/h2-13,20,31H,14-16H2,1H3,(H2,29,30,33)/t20-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 518.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155055732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).