N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C41H38F4N6O4 — CID 177202024

IUPACN-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)n1
InChIInChI=1S/C41H38F4N6O4/c1-25(46-39(53)27-8-14-32-26(22-27)4-2-7-37(32)55-31-12-9-28(10-13-31)41(43,44)45)34-6-3-5-30(48-34)24-50-18-20-51(21-19-50)36-16-11-29(23-33(36)42)47-35-15-17-38(52)49-40(35)54/h2-14,16,22-23,25,35,47H,15,17-21,24H2,1H3,(H,46,53)(H,49,52,54)/t25-,35?/m0/s1
InChIKeyOUMRMQVFUBYMOZ-LLIHCOLESA-N
MW754.79 g/mol
LogP7.22
Rot. Bonds10

About N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 177202024) has the molecular formula C41H38F4N6O4 and a molecular weight of 754.79 g/mol. Its IUPAC name is N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID177202024
Molecular FormulaC41H38F4N6O4
Molecular Weight754.79 g/mol
Exact Mass754.29
IUPAC NameN-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)n1
InChIInChI=1S/C41H38F4N6O4/c1-25(46-39(53)27-8-14-32-26(22-27)4-2-7-37(32)55-31-12-9-28(10-13-31)41(43,44)45)34-6-3-5-30(48-34)24-50-18-20-51(21-19-50)36-16-11-29(23-33(36)42)47-35-15-17-38(52)49-40(35)54/h2-14,16,22-23,25,35,47H,15,17-21,24H2,1H3,(H,46,53)(H,49,52,54)/t25-,35?/m0/s1
InChIKeyOUMRMQVFUBYMOZ-LLIHCOLESA-N
XLogP7.22
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 177202024) is N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)n1.
What is the InChIKey of N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is OUMRMQVFUBYMOZ-LLIHCOLESA-N. The full InChI is InChI=1S/C41H38F4N6O4/c1-25(46-39(53)27-8-14-32-26(22-27)4-2-7-37(32)55-31-12-9-28(10-13-31)41(43,44)45)34-6-3-5-30(48-34)24-50-18-20-51(21-19-50)36-16-11-29(23-33(36)42)47-35-15-17-38(52)49-40(35)54/h2-14,16,22-23,25,35,47H,15,17-21,24H2,1H3,(H,46,53)(H,49,52,54)/t25-,35?/m0/s1.
What are the key properties of N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 754.79 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 177202024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).