(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide

C24H25ClF4N4O3 — CID 168511484

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H25ClF4N4O3/c1-22(16-12-30-14-31-13-16,21(35)32-17-6-10-36-11-7-17)33(20(34)19(25)26)18-4-2-15(3-5-18)23(8-9-23)24(27,28)29/h2-5,12-14,17,19H,6-11H2,1H3,(H,32,35)/t19-,22+/m0/s1
InChIKeyYJMHYVZPBNYCHL-SIKLNZKXSA-N
MW528.93 g/mol
LogP4.15
Rot. Bonds7

About (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide (PubChem CID 168511484) has the molecular formula C24H25ClF4N4O3 and a molecular weight of 528.93 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
PubChem CID168511484
Molecular FormulaC24H25ClF4N4O3
Molecular Weight528.93 g/mol
Exact Mass528.16
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H25ClF4N4O3/c1-22(16-12-30-14-31-13-16,21(35)32-17-6-10-36-11-7-17)33(20(34)19(25)26)18-4-2-15(3-5-18)23(8-9-23)24(27,28)29/h2-5,12-14,17,19H,6-11H2,1H3,(H,32,35)/t19-,22+/m0/s1
InChIKeyYJMHYVZPBNYCHL-SIKLNZKXSA-N
XLogP4.15
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.93
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide (CID 168511484) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide is C[C@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(C2(C(F)(F)F)CC2)cc1.
What is the InChIKey of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The InChIKey is YJMHYVZPBNYCHL-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H25ClF4N4O3/c1-22(16-12-30-14-31-13-16,21(35)32-17-6-10-36-11-7-17)33(20(34)19(25)26)18-4-2-15(3-5-18)23(8-9-23)24(27,28)29/h2-5,12-14,17,19H,6-11H2,1H3,(H,32,35)/t19-,22+/m0/s1.
What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 528.93 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).