4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C30H29F4N5O3 — CID 42678626

IUPAC4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CC2)ccc1N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H29F4N5O3/c31-22-8-4-19(5-9-22)18-35-28(41)25-17-24(36-27(40)20-6-7-20)10-11-26(25)38-12-14-39(15-13-38)29(42)37-23-3-1-2-21(16-23)30(32,33)34/h1-5,8-11,16-17,20H,6-7,12-15,18H2,(H,35,41)(H,36,40)(H,37,42)
InChIKeyDTPCGPHAROEROG-UHFFFAOYSA-N
MW583.59 g/mol
LogP5.48
Rot. Bonds7

About 4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42678626) has the molecular formula C30H29F4N5O3 and a molecular weight of 583.59 g/mol. Its IUPAC name is 4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID42678626
Molecular FormulaC30H29F4N5O3
Molecular Weight583.59 g/mol
Exact Mass583.22
IUPAC Name4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CC2)ccc1N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H29F4N5O3/c31-22-8-4-19(5-9-22)18-35-28(41)25-17-24(36-27(40)20-6-7-20)10-11-26(25)38-12-14-39(15-13-38)29(42)37-23-3-1-2-21(16-23)30(32,33)34/h1-5,8-11,16-17,20H,6-7,12-15,18H2,(H,35,41)(H,36,40)(H,37,42)
InChIKeyDTPCGPHAROEROG-UHFFFAOYSA-N
XLogP5.48
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678620
5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678121
4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42678745
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678089
5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678082
5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide
CID 42678160
N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678593
N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678586
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678629

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42678626) is 4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CC2)ccc1N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is DTPCGPHAROEROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N5O3/c31-22-8-4-19(5-9-22)18-35-28(41)25-17-24(36-27(40)20-6-7-20)10-11-26(25)38-12-14-39(15-13-38)29(42)37-23-3-1-2-21(16-23)30(32,33)34/h1-5,8-11,16-17,20H,6-7,12-15,18H2,(H,35,41)(H,36,40)(H,37,42).
What are the key properties of 4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 583.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42678626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).