N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

C29H30ClF5N8O3 — CID 155101668

IUPACN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2c(C(F)(F)F)n[nH]c2[C@@H]2CC2(F)F)[nH]1
InChIInChI=1S/C29H30ClF5N8O3/c30-21-12-16(1-2-18(21)27(46)43-9-7-42(8-10-43)26(45)15-3-5-36-6-4-15)39-25(44)24-37-14-17(38-24)11-19-22(20-13-28(20,31)32)40-41-23(19)29(33,34)35/h1-2,12,14-15,20,36H,3-11,13H2,(H,37,38)(H,39,44)(H,40,41)/t20-/m0/s1
InChIKeyOXFMZYHVUJICGT-FQEVSTJZSA-N
MW669.06 g/mol
LogP4.05
Rot. Bonds7

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101668) has the molecular formula C29H30ClF5N8O3 and a molecular weight of 669.06 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
PubChem CID155101668
Molecular FormulaC29H30ClF5N8O3
Molecular Weight669.06 g/mol
Exact Mass668.20
IUPAC NameN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2c(C(F)(F)F)n[nH]c2[C@@H]2CC2(F)F)[nH]1
InChIInChI=1S/C29H30ClF5N8O3/c30-21-12-16(1-2-18(21)27(46)43-9-7-42(8-10-43)26(45)15-3-5-36-6-4-15)39-25(44)24-37-14-17(38-24)11-19-22(20-13-28(20,31)32)40-41-23(19)29(33,34)35/h1-2,12,14-15,20,36H,3-11,13H2,(H,37,38)(H,39,44)(H,40,41)/t20-/m0/s1
InChIKeyOXFMZYHVUJICGT-FQEVSTJZSA-N
XLogP4.05
TPSA139.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.06
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (CID 155101668) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2c(C(F)(F)F)n[nH]c2[C@@H]2CC2(F)F)[nH]1.
What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The InChIKey is OXFMZYHVUJICGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30ClF5N8O3/c30-21-12-16(1-2-18(21)27(46)43-9-7-42(8-10-43)26(45)15-3-5-36-6-4-15)39-25(44)24-37-14-17(38-24)11-19-22(20-13-28(20,31)32)40-41-23(19)29(33,34)35/h1-2,12,14-15,20,36H,3-11,13H2,(H,37,38)(H,39,44)(H,40,41)/t20-/m0/s1.
What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 669.06 g/mol, XLogP of 4.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-[[5-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).