(2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide

C18H20F3N3O4 — CID 110313250

IUPAC(2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])c(F)c(F)c1F
InChIInChI=1S/C18H20F3N3O4/c19-14-11(9-13(24(27)28)15(20)16(14)21)18(26)23-8-4-7-12(23)17(25)22-10-5-2-1-3-6-10/h9-10,12H,1-8H2,(H,22,25)/t12-/m0/s1
InChIKeyOTWVPFSIDFYQRU-LBPRGKRZSA-N
MW399.37 g/mol
LogP3.07
Rot. Bonds4

About (2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide

(2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 110313250) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide
PubChem CID110313250
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name(2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])c(F)c(F)c1F
InChIInChI=1S/C18H20F3N3O4/c19-14-11(9-13(24(27)28)15(20)16(14)21)18(26)23-8-4-7-12(23)17(25)22-10-5-2-1-3-6-10/h9-10,12H,1-8H2,(H,22,25)/t12-/m0/s1
InChIKeyOTWVPFSIDFYQRU-LBPRGKRZSA-N
XLogP3.07
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-chloro-4-nitrobenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061702
(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone
CID 110317049
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
(2S)-N-cyclohexyl-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 10315888
(2S)-N-cyclohexyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
CID 110285809
1-(5-chloro-2-methoxybenzoyl)-N-cycloheptylpyrrolidine-2-carboxamide
CID 55624080
N-cyclopropyl-1-(2-fluoropyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 61293291
(2S)-1-N-cyclohexyl-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide
CID 1445867
N-cyclopentyl-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 53015958
N-cyclopropyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxamide
CID 47158357
N-cyclopropyl-1-[2-(2-nitrophenyl)acetyl]pyrrolidine-2-carboxamide
CID 86924380
(2S)-N-cyclohexyl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110285757

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide (CID 110313250) is (2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide is O=C(NC1CCCCC1)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])c(F)c(F)c1F.
What is the InChIKey of (2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is OTWVPFSIDFYQRU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c19-14-11(9-13(24(27)28)15(20)16(14)21)18(26)23-8-4-7-12(23)17(25)22-10-5-2-1-3-6-10/h9-10,12H,1-8H2,(H,22,25)/t12-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 399.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110313250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).