3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide

C27H29FN4O3 — CID 11677277

IUPAC3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C27H29FN4O3/c1-19-7-10-23(11-8-19)35-25-12-9-20(26(33)29-13-16-32-14-2-3-15-32)17-24(25)31-27(34)30-22-6-4-5-21(28)18-22/h4-12,17-18H,2-3,13-16H2,1H3,(H,29,33)(H2,30,31,34)
InChIKeyZYJQVJKEBFTNEB-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.40
Rot. Bonds8

About 3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11677277) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11677277
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C27H29FN4O3/c1-19-7-10-23(11-8-19)35-25-12-9-20(26(33)29-13-16-32-14-2-3-15-32)17-24(25)31-27(34)30-22-6-4-5-21(28)18-22/h4-12,17-18H,2-3,13-16H2,1H3,(H,29,33)(H2,30,31,34)
InChIKeyZYJQVJKEBFTNEB-UHFFFAOYSA-N
XLogP5.40
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11678370
3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11533966
4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 44526868
4-methyl-3-(phenylcarbamoylamino)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448778
4-(2,4-difluorophenoxy)-N-(2-piperazin-1-ylethyl)benzamide
CID 119445796
3-methyl-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 126477808
3-[(3-fluorophenyl)carbamoylamino]-4-methylbenzoic acid
CID 6467536
N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylbenzamide
CID 46348858
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide
CID 111416777
3-benzamido-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 55723788
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11677277) is 3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of 3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is ZYJQVJKEBFTNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-19-7-10-23(11-8-19)35-25-12-9-20(26(33)29-13-16-32-14-2-3-15-32)17-24(25)31-27(34)30-22-6-4-5-21(28)18-22/h4-12,17-18H,2-3,13-16H2,1H3,(H,29,33)(H2,30,31,34).
What are the key properties of 3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 476.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11677277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).