cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid

C17H16F5N3O2 — CID 66616946

IUPACcyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid
SMILESC1CC1.O=C(O)NCc1ncc(Nc2ccc(F)cc2C(F)(F)F)cc1F
InChIInChI=1S/C14H10F5N3O2.C3H6/c15-7-1-2-11(9(3-7)14(17,18)19)22-8-4-10(16)12(20-5-8)6-21-13(23)24;1-2-3-1/h1-5,21-22H,6H2,(H,23,24);1-3H2
InChIKeyVMYFMJNERLIWKX-UHFFFAOYSA-N
MW389.32 g/mol
LogP5.06
Rot. Bonds4

About cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid

cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid (PubChem CID 66616946) has the molecular formula C17H16F5N3O2 and a molecular weight of 389.32 g/mol. Its IUPAC name is cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Namecyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid
PubChem CID66616946
Molecular FormulaC17H16F5N3O2
Molecular Weight389.32 g/mol
Exact Mass389.12
IUPAC Namecyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid
SMILESC1CC1.O=C(O)NCc1ncc(Nc2ccc(F)cc2C(F)(F)F)cc1F
InChIInChI=1S/C14H10F5N3O2.C3H6/c15-7-1-2-11(9(3-7)14(17,18)19)22-8-4-10(16)12(20-5-8)6-21-13(23)24;1-2-3-1/h1-5,21-22H,6H2,(H,23,24);1-3H2
InChIKeyVMYFMJNERLIWKX-UHFFFAOYSA-N
XLogP5.06
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid
CID 141320643
3-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-2,3-dicarboxamide;dihydrochloride
CID 87438814
1-amino-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 67542008
1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 89025507
(3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide
CID 146946621
1-amino-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 59496228
[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid
CID 67542597
1-amino-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 59496500
(3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide
CID 159871556
1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 158430011
N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide
CID 59496509
(3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide
CID 162245784

Frequently Asked Questions

What is the IUPAC name of cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid?
The IUPAC name of cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid (CID 66616946) is cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid.
What is the SMILES notation for cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid?
The canonical SMILES for cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid is C1CC1.O=C(O)NCc1ncc(Nc2ccc(F)cc2C(F)(F)F)cc1F.
What is the InChIKey of cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid?
The InChIKey is VMYFMJNERLIWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3O2.C3H6/c15-7-1-2-11(9(3-7)14(17,18)19)22-8-4-10(16)12(20-5-8)6-21-13(23)24;1-2-3-1/h1-5,21-22H,6H2,(H,23,24);1-3H2.
What are the key properties of cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid?
cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid has a molecular weight of 389.32 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 66616946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).