(4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide

C29H42ClF2N3O2 — CID 70919282

IUPAC(4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide
SMILESCCCC(=O)N[C@@H](CCCNC(=O)C1CN(C(C)(C)C)C[C@H]1C1C=CC(F)=CC1F)C1=CC=C(Cl)CC1
InChIInChI=1S/C29H42ClF2N3O2/c1-5-7-27(36)34-26(19-9-11-20(30)12-10-19)8-6-15-33-28(37)24-18-35(29(2,3)4)17-23(24)22-14-13-21(31)16-25(22)32/h9,11,13-14,16,22-26H,5-8,10,12,15,17-18H2,1-4H3,(H,33,37)(H,34,36)/t22?,23-,24?,25?,26-/m0/s1
InChIKeyWEDVSZIQBVIREW-GVZDELHESA-N
MW538.12 g/mol
LogP5.73
Rot. Bonds10

About (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide

(4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide (PubChem CID 70919282) has the molecular formula C29H42ClF2N3O2 and a molecular weight of 538.12 g/mol. Its IUPAC name is (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide
PubChem CID70919282
Molecular FormulaC29H42ClF2N3O2
Molecular Weight538.12 g/mol
Exact Mass537.29
IUPAC Name(4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide
SMILESCCCC(=O)N[C@@H](CCCNC(=O)C1CN(C(C)(C)C)C[C@H]1C1C=CC(F)=CC1F)C1=CC=C(Cl)CC1
InChIInChI=1S/C29H42ClF2N3O2/c1-5-7-27(36)34-26(19-9-11-20(30)12-10-19)8-6-15-33-28(37)24-18-35(29(2,3)4)17-23(24)22-14-13-21(31)16-25(22)32/h9,11,13-14,16,22-26H,5-8,10,12,15,17-18H2,1-4H3,(H,33,37)(H,34,36)/t22?,23-,24?,25?,26-/m0/s1
InChIKeyWEDVSZIQBVIREW-GVZDELHESA-N
XLogP5.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.12
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide (CID 70919282) is (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide is CCCC(=O)N[C@@H](CCCNC(=O)C1CN(C(C)(C)C)C[C@H]1C1C=CC(F)=CC1F)C1=CC=C(Cl)CC1.
What is the InChIKey of (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide?
The InChIKey is WEDVSZIQBVIREW-GVZDELHESA-N. The full InChI is InChI=1S/C29H42ClF2N3O2/c1-5-7-27(36)34-26(19-9-11-20(30)12-10-19)8-6-15-33-28(37)24-18-35(29(2,3)4)17-23(24)22-14-13-21(31)16-25(22)32/h9,11,13-14,16,22-26H,5-8,10,12,15,17-18H2,1-4H3,(H,33,37)(H,34,36)/t22?,23-,24?,25?,26-/m0/s1.
What are the key properties of (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide?
(4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide has a molecular weight of 538.12 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 70919282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).