piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

C31H37F2N5O3 — CID 75203671

IUPACpiperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OC4CCNCC4)CC3)nc2)c1
InChIInChI=1S/C31H37F2N5O3/c1-19-15-25(37-28(16-19)38-27-17-21(29(32)33)9-14-35-27)22-5-8-26(36-18-22)31(2,40)23-6-3-20(4-7-23)30(39)41-24-10-12-34-13-11-24/h5,8-9,14-18,20,23-24,29,34,40H,3-4,6-7,10-13H2,1-2H3,(H,35,37,38)/t20?,23?,31-/m1/s1
InChIKeyDTHZVVALOQYCBY-JQIQODDMSA-N
MW565.67 g/mol
LogP5.84
Rot. Bonds8

About piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 75203671) has the molecular formula C31H37F2N5O3 and a molecular weight of 565.67 g/mol. Its IUPAC name is piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepiperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID75203671
Molecular FormulaC31H37F2N5O3
Molecular Weight565.67 g/mol
Exact Mass565.29
IUPAC Namepiperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OC4CCNCC4)CC3)nc2)c1
InChIInChI=1S/C31H37F2N5O3/c1-19-15-25(37-28(16-19)38-27-17-21(29(32)33)9-14-35-27)22-5-8-26(36-18-22)31(2,40)23-6-3-20(4-7-23)30(39)41-24-10-12-34-13-11-24/h5,8-9,14-18,20,23-24,29,34,40H,3-4,6-7,10-13H2,1-2H3,(H,35,37,38)/t20?,23?,31-/m1/s1
InChIKeyDTHZVVALOQYCBY-JQIQODDMSA-N
XLogP5.84
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 75203671) is piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OC4CCNCC4)CC3)nc2)c1.
What is the InChIKey of piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is DTHZVVALOQYCBY-JQIQODDMSA-N. The full InChI is InChI=1S/C31H37F2N5O3/c1-19-15-25(37-28(16-19)38-27-17-21(29(32)33)9-14-35-27)22-5-8-26(36-18-22)31(2,40)23-6-3-20(4-7-23)30(39)41-24-10-12-34-13-11-24/h5,8-9,14-18,20,23-24,29,34,40H,3-4,6-7,10-13H2,1-2H3,(H,35,37,38)/t20?,23?,31-/m1/s1.
What are the key properties of piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 565.67 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 75203671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).