tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate

C26H30F4N2O4 — CID 46939394

IUPACtert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CC#Cc1ncccc1NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C26H30F4N2O4/c1-23(2,3)36-22(33)32-20-10-8-14-31-19(20)9-7-13-25(34,26(28,29)30)16-24(4,5)18-15-17(27)11-12-21(18)35-6/h8,10-12,14-15,34H,13,16H2,1-6H3,(H,32,33)
InChIKeyBWUHASOGVHAIQU-UHFFFAOYSA-N
MW510.53 g/mol
LogP5.98
Rot. Bonds6

About tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate

tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate (PubChem CID 46939394) has the molecular formula C26H30F4N2O4 and a molecular weight of 510.53 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate
PubChem CID46939394
Molecular FormulaC26H30F4N2O4
Molecular Weight510.53 g/mol
Exact Mass510.21
IUPAC Nametert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CC#Cc1ncccc1NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C26H30F4N2O4/c1-23(2,3)36-22(33)32-20-10-8-14-31-19(20)9-7-13-25(34,26(28,29)30)16-24(4,5)18-15-17(27)11-12-21(18)35-6/h8,10-12,14-15,34H,13,16H2,1-6H3,(H,32,33)
InChIKeyBWUHASOGVHAIQU-UHFFFAOYSA-N
XLogP5.98
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyridin-3-ylmethyl)pentan-2-ol
CID 10150368
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol
CID 11384310
tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate
CID 76667341
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate
CID 162687476
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(6-fluoro-2-pyridinyl)methyl]-4-methylpentan-2-ol
CID 10309505
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-1-pyridin-4-yl-2-(trifluoromethyl)pentan-1-one
CID 67102307
1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol
CID 68728009
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol
CID 10454812
N-(3,5-dimethoxyphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 11753938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate (CID 46939394) is tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate is COc1ccc(F)cc1C(C)(C)CC(O)(CC#Cc1ncccc1NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate?
The InChIKey is BWUHASOGVHAIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N2O4/c1-23(2,3)36-22(33)32-20-10-8-14-31-19(20)9-7-13-25(34,26(28,29)30)16-24(4,5)18-15-17(27)11-12-21(18)35-6/h8,10-12,14-15,34H,13,16H2,1-6H3,(H,32,33).
What are the key properties of tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate?
tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate has a molecular weight of 510.53 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 46939394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).