N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide

C26H28F7N3O3S — CID 87719654

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)Nc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)ccc1F
InChIInChI=1S/C26H28F7N3O3S/c1-40(38,39)35-22-10-17(4-5-21(22)27)13-36(23(37)24(6-7-34-15-24)12-16-2-3-16)14-18-8-19(25(28,29)30)11-20(9-18)26(31,32)33/h4-5,8-11,16,34-35H,2-3,6-7,12-15H2,1H3
InChIKeyMNFHUNFQEMXPAT-UHFFFAOYSA-N
MW595.58 g/mol
LogP5.54
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 87719654) has the molecular formula C26H28F7N3O3S and a molecular weight of 595.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID87719654
Molecular FormulaC26H28F7N3O3S
Molecular Weight595.58 g/mol
Exact Mass595.17
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)Nc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)ccc1F
InChIInChI=1S/C26H28F7N3O3S/c1-40(38,39)35-22-10-17(4-5-21(22)27)13-36(23(37)24(6-7-34-15-24)12-16-2-3-16)14-18-8-19(25(28,29)30)11-20(9-18)26(31,32)33/h4-5,8-11,16,34-35H,2-3,6-7,12-15H2,1H3
InChIKeyMNFHUNFQEMXPAT-UHFFFAOYSA-N
XLogP5.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide (CID 87719654) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide is CS(=O)(=O)Nc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)ccc1F.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is MNFHUNFQEMXPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F7N3O3S/c1-40(38,39)35-22-10-17(4-5-21(22)27)13-36(23(37)24(6-7-34-15-24)12-16-2-3-16)14-18-8-19(25(28,29)30)11-20(9-18)26(31,32)33/h4-5,8-11,16,34-35H,2-3,6-7,12-15H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 595.58 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 87719654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).