trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide

C26H31Cl2FN4O2 — CID 44529791

IUPACtrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N[C@H]1CCN(CCCCCNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C26H31Cl2FN4O2/c27-23-8-7-17(13-24(23)28)21-15-22(21)25(34)30-10-2-1-3-11-33-12-9-20(16-33)32-26(35)31-19-6-4-5-18(29)14-19/h4-8,13-14,20-22H,1-3,9-12,15-16H2,(H,30,34)(H2,31,32,35)/t20-,21-,22+/m0/s1
InChIKeyUMVQRVFLSLPAEH-FDFHNCONSA-N
MW521.46 g/mol
LogP5.42
Rot. Bonds10

About trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide (PubChem CID 44529791) has the molecular formula C26H31Cl2FN4O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
PubChem CID44529791
Molecular FormulaC26H31Cl2FN4O2
Molecular Weight521.46 g/mol
Exact Mass520.18
IUPAC Nametrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N[C@H]1CCN(CCCCCNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C26H31Cl2FN4O2/c27-23-8-7-17(13-24(23)28)21-15-22(21)25(34)30-10-2-1-3-11-33-12-9-20(16-33)32-26(35)31-19-6-4-5-18(29)14-19/h4-8,13-14,20-22H,1-3,9-12,15-16H2,(H,30,34)(H2,31,32,35)/t20-,21-,22+/m0/s1
InChIKeyUMVQRVFLSLPAEH-FDFHNCONSA-N
XLogP5.42
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide (CID 44529791) is trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(F)c1)N[C@H]1CCN(CCCCCNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The InChIKey is UMVQRVFLSLPAEH-FDFHNCONSA-N. The full InChI is InChI=1S/C26H31Cl2FN4O2/c27-23-8-7-17(13-24(23)28)21-15-22(21)25(34)30-10-2-1-3-11-33-12-9-20(16-33)32-26(35)31-19-6-4-5-18(29)14-19/h4-8,13-14,20-22H,1-3,9-12,15-16H2,(H,30,34)(H2,31,32,35)/t20-,21-,22+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide has a molecular weight of 521.46 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 44529791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).