N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide

C26H29F2N5O3 — CID 126688294

IUPACN-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCN(CC4CC4)CC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C26H29F2N5O3/c27-24(28)18-3-1-4-19(13-18)25(36)30-26-29-21-14-20(7-8-22(21)33(26)9-2-12-34)32-11-10-31(16-23(32)35)15-17-5-6-17/h1,3-4,7-8,13-14,17,24,34H,2,5-6,9-12,15-16H2,(H,29,30,36)
InChIKeyHNKBRPCMIXGBEH-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.67
Rot. Bonds9

About N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide

N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide (PubChem CID 126688294) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
PubChem CID126688294
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC NameN-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCN(CC4CC4)CC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C26H29F2N5O3/c27-24(28)18-3-1-4-19(13-18)25(36)30-26-29-21-14-20(7-8-22(21)33(26)9-2-12-34)32-11-10-31(16-23(32)35)15-17-5-6-17/h1,3-4,7-8,13-14,17,24,34H,2,5-6,9-12,15-16H2,(H,29,30,36)
InChIKeyHNKBRPCMIXGBEH-UHFFFAOYSA-N
XLogP3.67
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
The IUPAC name of N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide (CID 126688294) is N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide.
What is the SMILES notation for N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
The canonical SMILES for N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCN(CC4CC4)CC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1.
What is the InChIKey of N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
The InChIKey is HNKBRPCMIXGBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c27-24(28)18-3-1-4-19(13-18)25(36)30-26-29-21-14-20(7-8-22(21)33(26)9-2-12-34)32-11-10-31(16-23(32)35)15-17-5-6-17/h1,3-4,7-8,13-14,17,24,34H,2,5-6,9-12,15-16H2,(H,29,30,36).
What are the key properties of N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide has a molecular weight of 497.55 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide is sourced from PubChem (CID 126688294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).