N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide

C30H26F2N4O3S — CID 42678090

IUPACN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1)c1cccs1
InChIInChI=1S/C30H26F2N4O3S/c31-21-9-7-20(8-10-21)19-33-28(37)24-18-22(34-29(38)27-6-3-17-40-27)11-12-26(24)35-13-15-36(16-14-35)30(39)23-4-1-2-5-25(23)32/h1-12,17-18H,13-16,19H2,(H,33,37)(H,34,38)
InChIKeySJUNSPLNAKPXRR-UHFFFAOYSA-N
MW560.63 g/mol
LogP5.17
Rot. Bonds7

About N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 42678090) has the molecular formula C30H26F2N4O3S and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID42678090
Molecular FormulaC30H26F2N4O3S
Molecular Weight560.63 g/mol
Exact Mass560.17
IUPAC NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1)c1cccs1
InChIInChI=1S/C30H26F2N4O3S/c31-21-9-7-20(8-10-21)19-33-28(37)24-18-22(34-29(38)27-6-3-17-40-27)11-12-26(24)35-13-15-36(16-14-35)30(39)23-4-1-2-5-25(23)32/h1-12,17-18H,13-16,19H2,(H,33,37)(H,34,38)
InChIKeySJUNSPLNAKPXRR-UHFFFAOYSA-N
XLogP5.17
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678089
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42678165
N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678677
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678082
N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678976
N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678586
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678593
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98259516
N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 42678654

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 42678090) is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1)c1cccs1.
What is the InChIKey of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is SJUNSPLNAKPXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O3S/c31-21-9-7-20(8-10-21)19-33-28(37)24-18-22(34-29(38)27-6-3-17-40-27)11-12-26(24)35-13-15-36(16-14-35)30(39)23-4-1-2-5-25(23)32/h1-12,17-18H,13-16,19H2,(H,33,37)(H,34,38).
What are the key properties of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42678090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).