[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone

C30H32ClF4N5O — CID 167104624

IUPAC[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
SMILESCc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)C5CC5(F)F)CC4)cc3)C2)c1C(F)F
InChIInChI=1S/C30H32ClF4N5O/c1-19-17-36-40(27(19)28(32)33)23-3-2-10-39(18-23)26-15-21(31)6-9-24(26)20-4-7-22(8-5-20)37-11-13-38(14-12-37)29(41)25-16-30(25,34)35/h4-9,15,17,23,25,28H,2-3,10-14,16,18H2,1H3
InChIKeyZZXOXILMHBVCJC-UHFFFAOYSA-N
MW590.07 g/mol
LogP6.59
Rot. Bonds6

About [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone

[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone (PubChem CID 167104624) has the molecular formula C30H32ClF4N5O and a molecular weight of 590.07 g/mol. Its IUPAC name is [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone.

Molecular Properties

Compound Name[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
PubChem CID167104624
Molecular FormulaC30H32ClF4N5O
Molecular Weight590.07 g/mol
Exact Mass589.22
IUPAC Name[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
SMILESCc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)C5CC5(F)F)CC4)cc3)C2)c1C(F)F
InChIInChI=1S/C30H32ClF4N5O/c1-19-17-36-40(27(19)28(32)33)23-3-2-10-39(18-23)26-15-21(31)6-9-24(26)20-4-7-22(8-5-20)37-11-13-38(14-12-37)29(41)25-16-30(25,34)35/h4-9,15,17,23,25,28H,2-3,10-14,16,18H2,1H3
InChIKeyZZXOXILMHBVCJC-UHFFFAOYSA-N
XLogP6.59
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.07
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone with MolForge

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Related Compounds

1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one
CID 167104531
1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid
CID 163396894
ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 163396841
4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenol
CID 167106705
1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396761
1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid
CID 170611571
bis(1-[1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid);1-[(3R)-1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 167539365
1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
CID 163396812
1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
CID 163396769
1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396768
1-[1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(1-fluoroethyl)pyrazole-4-carboxylic acid
CID 167711127
2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
CID 167106418

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The IUPAC name of [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone (CID 167104624) is [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone.
What is the SMILES notation for [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The canonical SMILES for [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone is Cc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)C5CC5(F)F)CC4)cc3)C2)c1C(F)F.
What is the InChIKey of [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The InChIKey is ZZXOXILMHBVCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF4N5O/c1-19-17-36-40(27(19)28(32)33)23-3-2-10-39(18-23)26-15-21(31)6-9-24(26)20-4-7-22(8-5-20)37-11-13-38(14-12-37)29(41)25-16-30(25,34)35/h4-9,15,17,23,25,28H,2-3,10-14,16,18H2,1H3.
What are the key properties of [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone?
[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone has a molecular weight of 590.07 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 167104624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).