(2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide

C28H25F3N6O3S — CID 163779677

IUPAC(2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CC(NC(=O)C(F)(F)F)CC4)c2)c1
InChIInChI=1S/C28H25F3N6O3S/c29-28(30,31)25(39)33-20-9-10-21-23(14-20)41-26(35-21)36-24(38)18-6-2-5-17(13-18)22-8-3-11-37(22)27(40)34-19-7-1-4-16(12-19)15-32/h1-2,4-7,12-13,20,22H,3,8-11,14H2,(H,33,39)(H,34,40)(H,35,36,38)/t20?,22-/m1/s1
InChIKeyMNOMMTJVFSEULZ-LWMIZPGFSA-N
MW582.61 g/mol
LogP5.17
Rot. Bonds5

About (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide

(2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 163779677) has the molecular formula C28H25F3N6O3S and a molecular weight of 582.61 g/mol. Its IUPAC name is (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID163779677
Molecular FormulaC28H25F3N6O3S
Molecular Weight582.61 g/mol
Exact Mass582.17
IUPAC Name(2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CC(NC(=O)C(F)(F)F)CC4)c2)c1
InChIInChI=1S/C28H25F3N6O3S/c29-28(30,31)25(39)33-20-9-10-21-23(14-20)41-26(35-21)36-24(38)18-6-2-5-17(13-18)22-8-3-11-37(22)27(40)34-19-7-1-4-16(12-19)15-32/h1-2,4-7,12-13,20,22H,3,8-11,14H2,(H,33,39)(H,34,40)(H,35,36,38)/t20?,22-/m1/s1
InChIKeyMNOMMTJVFSEULZ-LWMIZPGFSA-N
XLogP5.17
TPSA127.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 163779677) is (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide is N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CC(NC(=O)C(F)(F)F)CC4)c2)c1.
What is the InChIKey of (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is MNOMMTJVFSEULZ-LWMIZPGFSA-N. The full InChI is InChI=1S/C28H25F3N6O3S/c29-28(30,31)25(39)33-20-9-10-21-23(14-20)41-26(35-21)36-24(38)18-6-2-5-17(13-18)22-8-3-11-37(22)27(40)34-19-7-1-4-16(12-19)15-32/h1-2,4-7,12-13,20,22H,3,8-11,14H2,(H,33,39)(H,34,40)(H,35,36,38)/t20?,22-/m1/s1.
What are the key properties of (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
(2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 582.61 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 163779677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).