[4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

C30H32Cl2F5IN6O3 — CID 162582273

IUPAC[4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
SMILESCC[C@H]1CN(c2ncc(-c3nc(C(O)C(F)(F)I)cn3C(O)C(F)(F)F)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H32Cl2F5IN6O3/c1-2-20-15-42(11-12-43(20)21-7-9-41(10-8-21)27(46)17-3-5-19(31)6-4-17)26-22(32)13-18(14-39-26)25-40-23(24(45)30(36,37)38)16-44(25)28(47)29(33,34)35/h3-6,13-14,16,20-21,24,28,45,47H,2,7-12,15H2,1H3/t20-,24?,28?/m0/s1
InChIKeyBPNNUVFFOBESRP-UEHGGBRMSA-N
MW817.42 g/mol
LogP6.57
Rot. Bonds8

About [4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

[4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 162582273) has the molecular formula C30H32Cl2F5IN6O3 and a molecular weight of 817.42 g/mol. Its IUPAC name is [4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
PubChem CID162582273
Molecular FormulaC30H32Cl2F5IN6O3
Molecular Weight817.42 g/mol
Exact Mass816.09
IUPAC Name[4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
SMILESCC[C@H]1CN(c2ncc(-c3nc(C(O)C(F)(F)I)cn3C(O)C(F)(F)F)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H32Cl2F5IN6O3/c1-2-20-15-42(11-12-43(20)21-7-9-41(10-8-21)27(46)17-3-5-19(31)6-4-17)26-22(32)13-18(14-39-26)25-40-23(24(45)30(36,37)38)16-44(25)28(47)29(33,34)35/h3-6,13-14,16,20-21,24,28,45,47H,2,7-12,15H2,1H3/t20-,24?,28?/m0/s1
InChIKeyBPNNUVFFOBESRP-UEHGGBRMSA-N
XLogP6.57
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.42
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (CID 162582273) is [4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is CC[C@H]1CN(c2ncc(-c3nc(C(O)C(F)(F)I)cn3C(O)C(F)(F)F)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is BPNNUVFFOBESRP-UEHGGBRMSA-N. The full InChI is InChI=1S/C30H32Cl2F5IN6O3/c1-2-20-15-42(11-12-43(20)21-7-9-41(10-8-21)27(46)17-3-5-19(31)6-4-17)26-22(32)13-18(14-39-26)25-40-23(24(45)30(36,37)38)16-44(25)28(47)29(33,34)35/h3-6,13-14,16,20-21,24,28,45,47H,2,7-12,15H2,1H3/t20-,24?,28?/m0/s1.
What are the key properties of [4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
[4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 817.42 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 162582273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).