N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide

C26H24F7N3O2S — CID 87607586

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccc(F)c2[nH]c(=O)sc12)C1(CC2CC2)CCNC1
InChIInChI=1S/C26H24F7N3O2S/c27-19-4-3-16(21-20(19)35-23(38)39-21)12-36(22(37)24(5-6-34-13-24)10-14-1-2-14)11-15-7-17(25(28,29)30)9-18(8-15)26(31,32)33/h3-4,7-9,14,34H,1-2,5-6,10-13H2,(H,35,38)
InChIKeyRSZSMGYQVUWGJB-UHFFFAOYSA-N
MW575.55 g/mol
LogP6.07
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 87607586) has the molecular formula C26H24F7N3O2S and a molecular weight of 575.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID87607586
Molecular FormulaC26H24F7N3O2S
Molecular Weight575.55 g/mol
Exact Mass575.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccc(F)c2[nH]c(=O)sc12)C1(CC2CC2)CCNC1
InChIInChI=1S/C26H24F7N3O2S/c27-19-4-3-16(21-20(19)35-23(38)39-21)12-36(22(37)24(5-6-34-13-24)10-14-1-2-14)11-15-7-17(25(28,29)30)9-18(8-15)26(31,32)33/h3-4,7-9,14,34H,1-2,5-6,10-13H2,(H,35,38)
InChIKeyRSZSMGYQVUWGJB-UHFFFAOYSA-N
XLogP6.07
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide with MolForge

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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-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide (CID 87607586) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide is O=C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccc(F)c2[nH]c(=O)sc12)C1(CC2CC2)CCNC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is RSZSMGYQVUWGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7N3O2S/c27-19-4-3-16(21-20(19)35-23(38)39-21)12-36(22(37)24(5-6-34-13-24)10-14-1-2-14)11-15-7-17(25(28,29)30)9-18(8-15)26(31,32)33/h3-4,7-9,14,34H,1-2,5-6,10-13H2,(H,35,38).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 575.55 g/mol, XLogP of 6.07, 7 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-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 87607586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).