N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

C29H29ClF4N6O4 — CID 156807572

IUPACN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1
InChIInChI=1S/C29H29ClF4N6O4/c1-38-21(19-4-5-22(44-29(33)34)24(32)23(19)31)15-36-25(38)26(41)37-17-2-3-18(20(30)14-17)28(43)40-12-10-39(11-13-40)27(42)16-6-8-35-9-7-16/h2-5,14-16,29,35H,6-13H2,1H3,(H,37,41)
InChIKeyLCCCMOIEEXWBAY-UHFFFAOYSA-N
MW637.03 g/mol
LogP4.16
Rot. Bonds7

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 156807572) has the molecular formula C29H29ClF4N6O4 and a molecular weight of 637.03 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
PubChem CID156807572
Molecular FormulaC29H29ClF4N6O4
Molecular Weight637.03 g/mol
Exact Mass636.19
IUPAC NameN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1
InChIInChI=1S/C29H29ClF4N6O4/c1-38-21(19-4-5-22(44-29(33)34)24(32)23(19)31)15-36-25(38)26(41)37-17-2-3-18(20(30)14-17)28(43)40-12-10-39(11-13-40)27(42)16-6-8-35-9-7-16/h2-5,14-16,29,35H,6-13H2,1H3,(H,37,41)
InChIKeyLCCCMOIEEXWBAY-UHFFFAOYSA-N
XLogP4.16
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.03
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (CID 156807572) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is LCCCMOIEEXWBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF4N6O4/c1-38-21(19-4-5-22(44-29(33)34)24(32)23(19)31)15-36-25(38)26(41)37-17-2-3-18(20(30)14-17)28(43)40-12-10-39(11-13-40)27(42)16-6-8-35-9-7-16/h2-5,14-16,29,35H,6-13H2,1H3,(H,37,41).
What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 637.03 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).