N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide

C24H21Cl2F3N6O3 — CID 70102600

IUPACN-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1-c1nc2ccc(C(=O)Nc3ccc(N(CCCl)CCCl)c(C(F)(F)F)c3)cc2[nH]1
InChIInChI=1S/C24H21Cl2F3N6O3/c1-33-13-16(35(37)38)12-21(33)22-31-18-4-2-14(10-19(18)32-22)23(36)30-15-3-5-20(17(11-15)24(27,28)29)34(8-6-25)9-7-26/h2-5,10-13H,6-9H2,1H3,(H,30,36)(H,31,32)
InChIKeyOLDJVQLRCCYTMR-UHFFFAOYSA-N
MW569.37 g/mol
LogP6.03
Rot. Bonds9

About N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide

N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 70102600) has the molecular formula C24H21Cl2F3N6O3 and a molecular weight of 569.37 g/mol. Its IUPAC name is N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID70102600
Molecular FormulaC24H21Cl2F3N6O3
Molecular Weight569.37 g/mol
Exact Mass568.10
IUPAC NameN-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1-c1nc2ccc(C(=O)Nc3ccc(N(CCCl)CCCl)c(C(F)(F)F)c3)cc2[nH]1
InChIInChI=1S/C24H21Cl2F3N6O3/c1-33-13-16(35(37)38)12-21(33)22-31-18-4-2-14(10-19(18)32-22)23(36)30-15-3-5-20(17(11-15)24(27,28)29)34(8-6-25)9-7-26/h2-5,10-13H,6-9H2,1H3,(H,30,36)(H,31,32)
InChIKeyOLDJVQLRCCYTMR-UHFFFAOYSA-N
XLogP6.03
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.37
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide (CID 70102600) is N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide is Cn1cc([N+](=O)[O-])cc1-c1nc2ccc(C(=O)Nc3ccc(N(CCCl)CCCl)c(C(F)(F)F)c3)cc2[nH]1.
What is the InChIKey of N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is OLDJVQLRCCYTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N6O3/c1-33-13-16(35(37)38)12-21(33)22-31-18-4-2-14(10-19(18)32-22)23(36)30-15-3-5-20(17(11-15)24(27,28)29)34(8-6-25)9-7-26/h2-5,10-13H,6-9H2,1H3,(H,30,36)(H,31,32).
What are the key properties of N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 569.37 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-chloroethyl)amino]-3-(trifluoromethyl)phenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70102600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).