1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide

C25H26Cl2F3N3O2 — CID 70865953

IUPAC1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide
SMILESO=C(NCC1CCCN1)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H26Cl2F3N3O2/c26-17-7-8-19(20(27)13-17)24(9-10-24)23(35)33-21(22(34)32-14-18-2-1-11-31-18)12-15-3-5-16(6-4-15)25(28,29)30/h3-8,13,18,21,31H,1-2,9-12,14H2,(H,32,34)(H,33,35)/t18?,21-/m0/s1
InChIKeyWTWPQZKNLZQICA-ZYZRXSCRSA-N
MW528.40 g/mol
LogP4.64
Rot. Bonds8

About 1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide

1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide (PubChem CID 70865953) has the molecular formula C25H26Cl2F3N3O2 and a molecular weight of 528.40 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide
PubChem CID70865953
Molecular FormulaC25H26Cl2F3N3O2
Molecular Weight528.40 g/mol
Exact Mass527.14
IUPAC Name1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide
SMILESO=C(NCC1CCCN1)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H26Cl2F3N3O2/c26-17-7-8-19(20(27)13-17)24(9-10-24)23(35)33-21(22(34)32-14-18-2-1-11-31-18)12-15-3-5-16(6-4-15)25(28,29)30/h3-8,13,18,21,31H,1-2,9-12,14H2,(H,32,34)(H,33,35)/t18?,21-/m0/s1
InChIKeyWTWPQZKNLZQICA-ZYZRXSCRSA-N
XLogP4.64
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide (CID 70865953) is 1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide is O=C(NCC1CCCN1)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is WTWPQZKNLZQICA-ZYZRXSCRSA-N. The full InChI is InChI=1S/C25H26Cl2F3N3O2/c26-17-7-8-19(20(27)13-17)24(9-10-24)23(35)33-21(22(34)32-14-18-2-1-11-31-18)12-15-3-5-16(6-4-15)25(28,29)30/h3-8,13,18,21,31H,1-2,9-12,14H2,(H,32,34)(H,33,35)/t18?,21-/m0/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide?
1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 528.40 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[(2S)-1-oxo-1-(pyrrolidin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 70865953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).