(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide

C22H21ClF6N4O3 — CID 168511459

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21ClF6N4O3/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20+/m0/s1
InChIKeyIFNDNNAQPGBKRX-FXAWDEMLSA-N
MW538.88 g/mol
LogP4.85
Rot. Bonds7

About (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (PubChem CID 168511459) has the molecular formula C22H21ClF6N4O3 and a molecular weight of 538.88 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
PubChem CID168511459
Molecular FormulaC22H21ClF6N4O3
Molecular Weight538.88 g/mol
Exact Mass538.12
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21ClF6N4O3/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20+/m0/s1
InChIKeyIFNDNNAQPGBKRX-FXAWDEMLSA-N
XLogP4.85
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.88
LogP ≤ 54.85
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-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (CID 168511459) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is C[C@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The InChIKey is IFNDNNAQPGBKRX-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H21ClF6N4O3/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20+/m0/s1.
What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 538.88 g/mol, XLogP of 4.85, 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-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).