2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide

C28H29ClFN3O3 — CID 11432207

IUPAC2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H29ClFN3O3/c1-19(33-27(34)28(2,3)36-26-12-9-23(29)18-32-26)25(22-6-4-5-21(15-22)17-31)16-20-7-10-24(11-8-20)35-14-13-30/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,33,34)/t19-,25+/m0/s1
InChIKeyRQQDTULJOCPGJD-UQBPGWFLSA-N
MW510.01 g/mol
LogP5.64
Rot. Bonds11

About 2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide

2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide (PubChem CID 11432207) has the molecular formula C28H29ClFN3O3 and a molecular weight of 510.01 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide
PubChem CID11432207
Molecular FormulaC28H29ClFN3O3
Molecular Weight510.01 g/mol
Exact Mass509.19
IUPAC Name2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H29ClFN3O3/c1-19(33-27(34)28(2,3)36-26-12-9-23(29)18-32-26)25(22-6-4-5-21(15-22)17-31)16-20-7-10-24(11-8-20)35-14-13-30/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,33,34)/t19-,25+/m0/s1
InChIKeyRQQDTULJOCPGJD-UQBPGWFLSA-N
XLogP5.64
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide (CID 11432207) is 2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide?
The InChIKey is RQQDTULJOCPGJD-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H29ClFN3O3/c1-19(33-27(34)28(2,3)36-26-12-9-23(29)18-32-26)25(22-6-4-5-21(15-22)17-31)16-20-7-10-24(11-8-20)35-14-13-30/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,33,34)/t19-,25+/m0/s1.
What are the key properties of 2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide?
2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide has a molecular weight of 510.01 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)oxy]-N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 11432207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).