(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C17H15ClF2N2O3S — CID 2443459

IUPAC(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H15ClF2N2O3S/c18-11-9-10(5-6-13(11)25-17(19)20)21-15(23)12-3-1-7-22(12)16(24)14-4-2-8-26-14/h2,4-6,8-9,12,17H,1,3,7H2,(H,21,23)/t12-/m0/s1
InChIKeyPVWLONOQJIWKDT-LBPRGKRZSA-N
MW400.83 g/mol
LogP4.25
Rot. Bonds5

About (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 2443459) has the molecular formula C17H15ClF2N2O3S and a molecular weight of 400.83 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID2443459
Molecular FormulaC17H15ClF2N2O3S
Molecular Weight400.83 g/mol
Exact Mass400.05
IUPAC Name(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H15ClF2N2O3S/c18-11-9-10(5-6-13(11)25-17(19)20)21-15(23)12-3-1-7-22(12)16(24)14-4-2-8-26-14/h2,4-6,8-9,12,17H,1,3,7H2,(H,21,23)/t12-/m0/s1
InChIKeyPVWLONOQJIWKDT-LBPRGKRZSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 8965468
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CID 5062094
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CID 44535683
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CID 1256034
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CID 2388217
CID 2388217
CID 8662405
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CID 44526588
CID 44526588
CID 166636076
CID 166636076
CID 2566424
CID 2566424
CID 4881566
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CID 26901534
CID 26901534
CID 162646278
CID 162646278

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 2443459) is (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is PVWLONOQJIWKDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15ClF2N2O3S/c18-11-9-10(5-6-13(11)25-17(19)20)21-15(23)12-3-1-7-22(12)16(24)14-4-2-8-26-14/h2,4-6,8-9,12,17H,1,3,7H2,(H,21,23)/t12-/m0/s1.
What are the key properties of (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 400.83 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 2443459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).