tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate

C35H37F2N5O4 — CID 167136794

IUPACtert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(O)cc4)ccn3)c2)cn1
InChIInChI=1S/C35H37F2N5O4/c1-22-5-6-26(19-39-22)27-15-23(20-42-14-12-35(36,37)31(21-42)41-33(45)46-34(2,3)4)16-28(17-27)40-32(44)30-18-25(11-13-38-30)24-7-9-29(43)10-8-24/h5-11,13,15-19,31,43H,12,14,20-21H2,1-4H3,(H,40,44)(H,41,45)/t31-/m1/s1
InChIKeyPRARBVDAIFHAGB-WJOKGBTCSA-N
MW629.71 g/mol
LogP6.81
Rot. Bonds7

About tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 167136794) has the molecular formula C35H37F2N5O4 and a molecular weight of 629.71 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate
PubChem CID167136794
Molecular FormulaC35H37F2N5O4
Molecular Weight629.71 g/mol
Exact Mass629.28
IUPAC Nametert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(O)cc4)ccn3)c2)cn1
InChIInChI=1S/C35H37F2N5O4/c1-22-5-6-26(19-39-22)27-15-23(20-42-14-12-35(36,37)31(21-42)41-33(45)46-34(2,3)4)16-28(17-27)40-32(44)30-18-25(11-13-38-30)24-7-9-29(43)10-8-24/h5-11,13,15-19,31,43H,12,14,20-21H2,1-4H3,(H,40,44)(H,41,45)/t31-/m1/s1
InChIKeyPRARBVDAIFHAGB-WJOKGBTCSA-N
XLogP6.81
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate (CID 167136794) is tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate is Cc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(O)cc4)ccn3)c2)cn1.
What is the InChIKey of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is PRARBVDAIFHAGB-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H37F2N5O4/c1-22-5-6-26(19-39-22)27-15-23(20-42-14-12-35(36,37)31(21-42)41-33(45)46-34(2,3)4)16-28(17-27)40-32(44)30-18-25(11-13-38-30)24-7-9-29(43)10-8-24/h5-11,13,15-19,31,43H,12,14,20-21H2,1-4H3,(H,40,44)(H,41,45)/t31-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 629.71 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 167136794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).